2-methoxy-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 670185
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N(CC1(N2CCCCC2)CCCCC1)C)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-22(19(24)17-9-12-21-18(15-17)25-2)16-20(10-5-3-6-11-20)23-13-7-4-8-14-23/h9,12,15H,3-8,10-11,13-14,16H2,1-2H3
• InChIKey: VZLOKYZUKGKVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyridine-4-carboxamide
• 别名: 2-methoxy-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30258015
• LogD (pH = 7.4): 0.9830699
• Log P: 3.082402
• 摩尔折射率: 100.6145 cm^3
• 极化性: 38.792873 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5