4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 461964
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: S(=O)(=O)(c1ccc(CN2C(c3ccc(cc3)F)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2S/c1-20-24(22,23)17-10-4-14(5-11-17)13-21-12-2-3-18(21)15-6-8-16(19)9-7-15/h4-11,18,20H,2-3,12-13H2,1H3
• InChIKey: FKVJUHBNFMYMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.17649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0344033
• LogD (pH = 7.4): 2.6917598
• Log P: 3.077089
• 摩尔折射率: 93.6955 cm^3
• 极化性: 36.692013 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4