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

• ChemBase编号: 630948
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.441561
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4200468
• LogD (pH = 7.4): 0.291513
• Log P: 0.78275025
• 摩尔折射率: 107.2021 cm^3
• 极化性: 40.15982 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.37
• LOG S: -2.27
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4