4-methoxy-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 433083
• 分子式: C17H23F3N2O4S
• 平均质量: 408.4357296
• 单一同位素质量: 408.13306289
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCC(F)(F)F)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O4S/c1-26-14-4-6-15(7-5-14)27(24,25)21-11-13-3-2-10-22(12-13)16(23)8-9-17(18,19)20/h4-7,13,21H,2-3,8-12H2,1H3
• InChIKey: ZHLRWXIUIACMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7364008
• LogD (pH = 7.4): 1.7360647
• Log P: 1.7364054
• 摩尔折射率: 94.0285 cm^3
• 极化性: 36.443054 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.85
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5