N-[2-(1-methylpiperidin-2-yl)ethyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide

• ChemBase编号: 342140
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C20H32N4O2/c1-24-13-3-2-4-17(24)11-12-21-20(26)15-5-10-19(22-14-15)23-16-6-8-18(25)9-7-16/h5,10,14,16-18,25H,2-4,6-9,11-13H2,1H3,(H,21,26)(H,22,23)/t16-,17?,18-
• InChIKey: UWMXCECBOYZKLR-KFZAHXERSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• 别名: 6-[(trans-4-hydroxycyclohexyl)amino]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.542874
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0993805
• LogD (pH = 7.4): -0.49939483
• Log P: 1.2984148
• 摩尔折射率: 105.7639 cm^3
• 极化性: 39.874332 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.91
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6