N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 865692
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(=O)n(c2c(n1C)ccc(NC(=O)N1CCC(CC1)(c1cnccc1)O)c2)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H23N5O3/c1-23-16-6-5-15(12-17(16)24(2)19(23)27)22-18(26)25-10-7-20(28,8-11-25)14-4-3-9-21-13-14/h3-6,9,12-13,28H,7-8,10-11H2,1-2H3,(H,22,26)
• InChIKey: RTMHHTHOHMYPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.13321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28107375
• LogD (pH = 7.4): 0.33481193
• Log P: 0.33555412
• 摩尔折射率: 105.6293 cm^3
• 极化性: 39.433723 Å^3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.58
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 2