3-{[3-(dimethylamino)propyl](methyl)amino}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 608206
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C(=O)NCCc2ccccc2)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)NCCc1ccccc1)C)C
• InChI: InChI=1S/C20H34N4O/c1-22(2)14-8-15-23(3)19-11-7-16-24(17-19)20(25)21-13-12-18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-17H2,1-3H3,(H,21,25)
• InChIKey: JKSLFZOELFFCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethylamino)propyl](methyl)amino}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[3-(dimethylamino)propyl](methyl)amino}-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-[[3-(dimethylamino)propyl](methyl)amino]-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.534703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4726276
• LogD (pH = 7.4): -0.86156046
• Log P: 1.883142
• 摩尔折射率: 105.3151 cm^3
• 极化性: 40.79197 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.71
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7