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(3R,5R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
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ChemBase ID:
322961
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Molecular Formular:
C20H27N3O4
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Molecular Mass:
373.44608
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Monoisotopic Mass:
373.20015636
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SMILES and InChIs
SMILES:
C(=O)([C@@H]1C[C@@H](C(=O)NCCc2cc3c(OCO3)cc2)CNC1)N1CCCC1
Canonical SMILES:
O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C20H27N3O4/c24-19(22-6-5-14-3-4-17-18(9-14)27-13-26-17)15-10-16(12-21-11-15)20(25)23-7-1-2-8-23/h3-4,9,15-16,21H,1-2,5-8,10-13H2,(H,22,24)/t15-,16-/m1/s1
InChIKey:
ZQQDRJASDBTPCA-HZPDHXFCSA-N
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Cite this record
CBID:322961 http://www.chembase.cn/molecule-322961.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,5R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
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IUPAC Traditional name
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(3R,5R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
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Synonyms
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(3R*,5R*)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide
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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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15.394244
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-2.520943
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LogD (pH = 7.4)
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-1.0448421
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Log P
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0.51409984
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Molar Refractivity
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100.0172 cm3
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Polarizability
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39.242664 Å3
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Polar Surface Area
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79.9 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.02
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LOG S
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-2.79
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Polar Surface Area
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79.9 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent