6-{[(1S,2S)-2-hydroxycyclohexyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 331046
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N[C@@H]2[C@@H](O)CCCC2)cc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1Nc1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c25-18-9-2-1-8-17(18)24-19-11-10-15(14-23-19)20(26)22-13-5-7-16-6-3-4-12-21-16/h3-4,6,10-12,14,17-18,25H,1-2,5,7-9,13H2,(H,22,26)(H,23,24)/t17-,18-/m0/s1
• InChIKey: CONAXZVLOAKGMF-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1S,2S)-2-hydroxycyclohexyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(1S,2S)-2-hydroxycyclohexyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{[(1S*,2S*)-2-hydroxycyclohexyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.309208
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5709314
• LogD (pH = 7.4): 1.7330997
• Log P: 1.7354388
• 摩尔折射率: 102.1471 cm^3
• 极化性: 38.563717 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.22
• LOG S: -2.38
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7