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

• ChemBase编号: 471292
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H24N4O3/c1-25-19-5-3-2-4-16(19)12-17(22(25)29)13-26-11-8-18(20(27)14-26)24-21(28)15-6-9-23-10-7-15/h2-7,9-10,12,18,20,27H,8,11,13-14H2,1H3,(H,24,28)/t18-,20-/m1/s1
• InChIKey: RRGGFFDNMSKQKC-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.030698
• LogD (pH = 7.4): -0.29431
• Log P: 0.260966
• 摩尔折射率: 110.69 cm^3
• 极化性: 41.992516 Å^3
• 极化表面积: 85.77 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: 2
• Log P: 0.48
• LOG S: -2.47
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4