3-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 644303
• 分子式: C23H30N2O5S
• 平均质量: 446.5597
• 单一同位素质量: 446.18754307
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C)OC
• InChI: InChI=1S/C23H30N2O5S/c1-17-5-4-6-19(15-17)24-23(26)10-7-18-11-13-25(14-12-18)31(27,28)22-16-20(29-2)8-9-21(22)30-3/h4-6,8-9,15-16,18H,7,10-14H2,1-3H3,(H,24,26)
• InChIKey: SDPOYSZWUZEVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(2,5-dimethoxyphenyl)sulfonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3652902
• LogD (pH = 7.4): 3.3652902
• Log P: 3.3652902
• 摩尔折射率: 121.8122 cm^3
• 极化性: 47.214977 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.38
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5