N,1-dimethyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 822685
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)cn(c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-21-15-17(9-10-18(21)24)19(25)22(2)16-20(11-5-3-6-12-20)23-13-7-4-8-14-23/h9-10,15H,3-8,11-14,16H2,1-2H3
• InChIKey: IBMDQMMYLRMADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyridine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5291432
• LogD (pH = 7.4): -0.45964772
• Log P: 1.9080513
• 摩尔折射率: 101.6217 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4