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

• ChemBase编号: 770350
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(c(nc2c1cccc2)C)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H23N5O2/c1-14-19(24-17-5-3-2-4-16(17)23-14)12-26-11-8-18(20(27)13-26)25-21(28)15-6-9-22-10-7-15/h2-7,9-10,18,20,27H,8,11-13H2,1H3,(H,25,28)/t18-,20-/m1/s1
• InChIKey: PCFRVIISFAQBBA-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924172
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.00105
• LogD (pH = 7.4): 0.30661193
• Log P: 0.42954892
• 摩尔折射率: 104.4987 cm^3
• 极化性: 41.810665 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.06
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4