3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(3-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 587651
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Nc1cc(ccc1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)Nc2cccc(c2)C)C)ccc1OC
• InChI: InChI=1S/C24H33N3O3/c1-18-7-5-8-20(15-18)25-24(28)27-13-6-9-21(17-27)26(2)14-12-19-10-11-22(29-3)23(16-19)30-4/h5,7-8,10-11,15-16,21H,6,9,12-14,17H2,1-4H3,(H,25,28)
• InChIKey: ONKODMIASATUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(3-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(3-methylphenyl)piperidine-1-carboxamide
• 别名: 3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-N-(3-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.420835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87319887
• LogD (pH = 7.4): 2.510801
• Log P: 4.020185
• 摩尔折射率: 121.9566 cm^3
• 极化性: 46.350014 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.77
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5