N-cyclohexyl-3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carboxamide

• ChemBase编号: 747225
• 分子式: C18H36N4O
• 平均质量: 324.50464
• 单一同位素质量: 324.28891179
• SMILES: C(=O)(N1CC(N(CCCN(C)C)C)CCC1)NC1CCCCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)NC1CCCCC1)C)C
• InChI: InChI=1S/C18H36N4O/c1-20(2)12-8-13-21(3)17-11-7-14-22(15-17)18(23)19-16-9-5-4-6-10-16/h16-17H,4-15H2,1-3H3,(H,19,23)
• InChIKey: XULQHNBCBQLSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carboxamide
• 别名: N-cyclohexyl-3-[[3-(dimethylamino)propyl](methyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.480721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6864915
• LogD (pH = 7.4): -1.0754242
• Log P: 1.6692781
• 摩尔折射率: 96.9617 cm^3
• 极化性: 37.8235 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.19
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5