3-[1-(3-chlorobenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 854178
• 分子式: C22H27ClN2O4S
• 平均质量: 450.97878
• 单一同位素质量: 450.13800603
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)S(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O4S/c1-16-13-19(29-2)9-10-21(16)24-22(26)11-8-17-5-4-12-25(15-17)30(27,28)20-7-3-6-18(23)14-20/h3,6-7,9-10,13-14,17H,4-5,8,11-12,15H2,1-2H3,(H,24,26)
• InChIKey: YRNZNQCVDKHORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chlorobenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(3-chlorobenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(3-chlorophenyl)sulfonyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.20496
• LogD (pH = 7.4): 4.20496
• Log P: 4.20496
• 摩尔折射率: 120.0768 cm^3
• 极化性: 46.576366 Å^3
• 极化表面积: 75.71 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: 4.15
• LOG S: -5.83
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5