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N-cyclopropyl-1-[1-(3-hydroxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide
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ChemBase ID:
510026
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Molecular Formular:
C21H29N3O3
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Molecular Mass:
371.47326
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Monoisotopic Mass:
371.2208918
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cc(O)ccc1
Canonical SMILES:
O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)O)NC1CC1
InChI:
InChI=1S/C21H29N3O3/c25-19-5-1-3-15(13-19)21(27)23-11-8-18(9-12-23)24-10-2-4-16(14-24)20(26)22-17-6-7-17/h1,3,5,13,16-18,25H,2,4,6-12,14H2,(H,22,26)
InChIKey:
YMAHUIKAJOLZDB-UHFFFAOYSA-N
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Cite this record
CBID:510026 http://www.chembase.cn/molecule-510026.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-1-[1-(3-hydroxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide
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IUPAC Traditional name
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N-cyclopropyl-1-[1-(3-hydroxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide
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Synonyms
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N-cyclopropyl-1'-(3-hydroxybenzoyl)-1,4'-bipiperidine-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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8.707834
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.2380846
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LogD (pH = 7.4)
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-0.8626684
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Log P
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0.20275842
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Molar Refractivity
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104.5198 cm3
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Polarizability
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40.10311 Å3
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Polar Surface Area
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72.88 Å2
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Rotatable Bonds
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4
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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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2
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Log P
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0.32
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LOG S
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-2.91
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Polar Surface Area
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72.88 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent