N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 403857
• 分子式: C21H40N4O
• 平均质量: 364.5685
• 单一同位素质量: 364.32021192
• SMILES: N1(CC(C(=O)NCC2(N(C)C)CCCCC2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C21H40N4O/c1-23(2)21(11-5-4-6-12-21)17-22-20(26)18-8-7-13-25(16-18)19-9-14-24(3)15-10-19/h18-19H,4-17H2,1-3H3,(H,22,26)
• InChIKey: QFQHJYNSERTBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.195433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.900162
• LogD (pH = 7.4): -3.4261231
• Log P: 1.6044109
• 摩尔折射率: 109.3089 cm^3
• 极化性: 43.0178 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.74
• LOG S: -0.9
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4