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

• ChemBase编号: 555362
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: C(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)C(=O)c1sccc1C)OC
• InChI: InChI=1S/C20H24N2O4S/c1-13-8-10-27-19(13)18(23)14-5-4-9-22(12-14)20(24)21-16-11-15(25-2)6-7-17(16)26-3/h6-8,10-11,14H,4-5,9,12H2,1-3H3,(H,21,24)
• InChIKey: BVIBXCLMCGRROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.649463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.41898
• LogD (pH = 7.4): 3.418957
• Log P: 3.4189801
• 摩尔折射率: 106.2936 cm^3
• 极化性: 39.968365 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.74
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3