4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)benzenesulfonyl]azepan-4-ol

• ChemBase编号: 343738
• 分子式: C16H23F3N2O3S
• 平均质量: 380.4256296
• 单一同位素质量: 380.13814827
• SMILES: S(=O)(=O)(N1CCC(CN(C)C)(O)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C16H23F3N2O3S/c1-20(2)12-15(22)8-3-10-21(11-9-15)25(23,24)14-6-4-13(5-7-14)16(17,18)19/h4-7,22H,3,8-12H2,1-2H3
• InChIKey: ZTGUXEYHLXZZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)benzenesulfonyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)benzenesulfonyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.367816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5932558
• LogD (pH = 7.4): -0.084487274
• Log P: 1.6823127
• 摩尔折射率: 90.2606 cm^3
• 极化性: 34.754925 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.87
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4