N-(2,5-dimethoxyphenyl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide

• ChemBase编号: 355302
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C(=O)(N1CC(C(=O)c2c(OC)cccc2)CCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCCC(C1)C(=O)c1ccccc1OC)OC
• InChI: InChI=1S/C22H26N2O5/c1-27-16-10-11-20(29-3)18(13-16)23-22(26)24-12-6-7-15(14-24)21(25)17-8-4-5-9-19(17)28-2/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3,(H,23,26)
• InChIKey: LXBKYMQVUGHELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-3-(2-methoxybenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.6495075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8350058
• LogD (pH = 7.4): 2.8349829
• Log P: 2.8350062
• 摩尔折射率: 110.8257 cm^3
• 极化性: 42.040787 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.38
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3