3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 469342
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)N(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C20H31N3O4/c1-22(2)20(25)23-11-5-6-15(14-23)7-10-19(24)21-13-16-8-9-17(26-3)12-18(16)27-4/h8-9,12,15H,5-7,10-11,13-14H2,1-4H3,(H,21,24)
• InChIKey: GEJHQUFMSKNCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{3-[(2,4-dimethoxybenzyl)amino]-3-oxopropyl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.474395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1409687
• LogD (pH = 7.4): 1.1409689
• Log P: 1.1409689
• 摩尔折射率: 104.4683 cm^3
• 极化性: 40.30264 Å^3
• 极化表面积: 71.11 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: 1.55
• LOG S: -3.28
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7