N-[(3R,4R)-3-hydroxy-1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 630948
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H22N4O3/c26-19-13-25(10-8-17(19)24-21(28)18-7-3-4-9-22-18)12-15-11-14-5-1-2-6-16(14)23-20(15)27/h1-7,9,11,17,19,26H,8,10,12-13H2,(H,23,27)(H,24,28)/t17-,19-/m1/s1
• InChIKey: HFIMVPNSLHVKQT-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[(2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441561
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4200468
• LogD (pH = 7.4): 0.291513
• Log P: 0.78275025
• Molar Refractivity: 107.2021 cm^3
• Polarizability: 40.15982 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.37
• LOG S: -2.27
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4