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

• ChemBase编号: 649401
• 分子式: C22H27FN2O4S
• 平均质量: 434.5241832
• 单一同位素质量: 434.16755657
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O4S/c1-16-14-19(29-2)8-11-21(16)24-22(26)12-5-17-4-3-13-25(15-17)30(27,28)20-9-6-18(23)7-10-20/h6-11,14,17H,3-5,12-13,15H2,1-2H3,(H,24,26)
• InChIKey: OOZCNYRLQIFUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(4-fluorophenyl)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): 3.7436173
• LogD (pH = 7.4): 3.7436173
• Log P: 3.7436173
• 摩尔折射率: 115.4884 cm^3
• 极化性: 44.37742 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: 3.58
• LOG S: -5.46
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5