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(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
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ChemBase ID:
460243
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Molecular Formular:
C21H30N4O3
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Molecular Mass:
386.4879
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Monoisotopic Mass:
386.23179084
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SMILES and InChIs
SMILES:
C1(=O)N(CCNC(=O)[C@@H]2C[C@H](COc3cc4c(cc3)CCC4)CNC2)CCN1
Canonical SMILES:
O=C([C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)NCCN1CCNC1=O
InChI:
InChI=1S/C21H30N4O3/c26-20(23-6-8-25-9-7-24-21(25)27)18-10-15(12-22-13-18)14-28-19-5-4-16-2-1-3-17(16)11-19/h4-5,11,15,18,22H,1-3,6-10,12-14H2,(H,23,26)(H,24,27)/t15-,18+/m0/s1
InChIKey:
MWIDCBANOVNBMZ-MAUKXSAKSA-N
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Cite this record
CBID:460243 http://www.chembase.cn/molecule-460243.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
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IUPAC Traditional name
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(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
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Synonyms
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(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide
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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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13.872298
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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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-2.4249449
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LogD (pH = 7.4)
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-1.24043
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Log P
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0.72870564
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Molar Refractivity
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106.9775 cm3
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Polarizability
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41.380104 Å3
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Polar Surface Area
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82.7 Å2
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Rotatable Bonds
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7
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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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1.97
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LOG S
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-4.25
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Polar Surface Area
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82.7 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent