N-(6-cyanopyridin-3-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 587176
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-2-5-16(21-11-13)18(25)6-8-23(9-7-18)17(24)22-15-4-3-14(10-19)20-12-15/h2-5,11-12,25H,6-9H2,1H3,(H,22,24)
• InChIKey: ZALNVECBXXQFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.8783459
• LogD (pH = 7.4): 0.9951942
• Log P: 0.9969376
• 摩尔折射率: 93.3226 cm^3
• 极化性: 35.01608 Å^3
• 极化表面积: 102.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.001107
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 102.14 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2