4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylbenzenesulfonyl)azepan-4-ol

• ChemBase编号: 764192
• 分子式: C16H25FN2O3S
• 平均质量: 344.4447032
• 单一同位素质量: 344.15699189
• SMILES: S(=O)(=O)(N1CCC(CN(C)C)(O)CCC1)c1cc(c(cc1)C)F
• Canonical SMILES: CN(CC1(O)CCCN(CC1)S(=O)(=O)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C16H25FN2O3S/c1-13-5-6-14(11-15(13)17)23(21,22)19-9-4-7-16(20,8-10-19)12-18(2)3/h5-6,11,20H,4,7-10,12H2,1-3H3
• InChIKey: IERZFDRJPOCSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylbenzenesulfonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylbenzenesulfonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(3-fluoro-4-methylphenyl)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): -1.814981
• LogD (pH = 7.4): -0.30621243
• Log P: 1.4605875
• 摩尔折射率: 89.5445 cm^3
• 极化性: 35.064053 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.53
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3