N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 655627
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C1(C(=O)NCc2c(nccc2)N(C)C)(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C20H32N4O/c1-23(2)18-17(10-9-13-21-18)16-22-19(25)20(11-5-3-6-12-20)24-14-7-4-8-15-24/h9-10,13H,3-8,11-12,14-16H2,1-2H3,(H,22,25)
• InChIKey: UXXOTTBFTSNOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-1-(1-piperidinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.398961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51188123
• LogD (pH = 7.4): 1.6811883
• Log P: 3.171972
• 摩尔折射率: 103.1854 cm^3
• 极化性: 39.467857 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4