N-(2,4-dimethoxyphenyl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 676645
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: C(=O)(c1cscc1)N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C21H26N2O4S/c1-26-17-4-5-18(19(13-17)27-2)22-20(24)6-3-15-7-10-23(11-8-15)21(25)16-9-12-28-14-16/h4-5,9,12-15H,3,6-8,10-11H2,1-2H3,(H,22,24)
• InChIKey: VXAWHAABWQTMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(3-thienylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.809385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8769202
• LogD (pH = 7.4): 2.8769188
• Log P: 2.8769205
• 摩尔折射率: 110.7973 cm^3
• 极化性: 41.68902 Å^3
• 极化表面积: 67.87 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: 2.07
• LOG S: -5.17
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5