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(3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1H-imidazol-4-yl)ethyl]piperidine-3,5-dicarboxamide
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ChemBase ID:
322864
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Molecular Formular:
C28H33N5O2
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Molecular Mass:
471.59392
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Monoisotopic Mass:
471.26342532
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SMILES and InChIs
SMILES:
[C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2nc[nH]c2)CN(C1)Cc1ccccc1
Canonical SMILES:
O=C([C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1nc[nH]c1
InChI:
InChI=1S/C28H33N5O2/c34-27(30-12-11-26-15-29-19-31-26)23-13-24(18-33(17-23)16-20-5-2-1-3-6-20)28(35)32-25-10-9-21-7-4-8-22(21)14-25/h1-3,5-6,9-10,14-15,19,23-24H,4,7-8,11-13,16-18H2,(H,29,31)(H,30,34)(H,32,35)/t23-,24+/m0/s1
InChIKey:
YXAUFLBFUXGSHB-BJKOFHAPSA-N
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Cite this record
CBID:322864 http://www.chembase.cn/molecule-322864.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1H-imidazol-4-yl)ethyl]piperidine-3,5-dicarboxamide
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IUPAC Traditional name
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(3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1H-imidazol-4-yl)ethyl]piperidine-3,5-dicarboxamide
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Synonyms
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(3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(1H-imidazol-4-yl)ethyl]-3,5-piperidinedicarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.072695
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-0.76767445
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LogD (pH = 7.4)
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1.4660957
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Log P
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3.3055212
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Molar Refractivity
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138.5365 cm3
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Polarizability
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52.587463 Å3
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Polar Surface Area
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90.12 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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4.04
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LOG S
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-5.04
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Polar Surface Area
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90.12 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent