N-(3,4-dimethoxyphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 452141
• 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(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H24N2O4S/c1-13-8-10-27-19(13)18(23)14-5-4-9-22(12-14)20(24)21-15-6-7-16(25-2)17(11-15)26-3/h6-8,10-11,14H,4-5,9,12H2,1-3H3,(H,21,24)
• InChIKey: OWZXDUPLARYKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(3,4-dimethoxyphenyl)-3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.570504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4189801
• LogD (pH = 7.4): 3.41898
• Log P: 3.4189801
• 摩尔折射率: 106.2936 cm^3
• 极化性: 39.968628 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.8
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3