(4-{[1-(2-fluoro-5-methylbenzenesulfonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 487818
• 分子式: C19H22FNO3S
• 平均质量: 363.4462832
• 单一同位素质量: 363.13044279
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)F)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)S(=O)(=O)c1cc(C)ccc1F
• InChI: InChI=1S/C19H22FNO3S/c1-14-2-7-18(20)19(10-14)25(23,24)21-9-8-17(12-21)11-15-3-5-16(13-22)6-4-15/h2-7,10,17,22H,8-9,11-13H2,1H3
• InChIKey: HVVBBPSNPVVLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(2-fluoro-5-methylbenzenesulfonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(2-fluoro-5-methylbenzenesulfonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(2-fluoro-5-methylphenyl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2645452
• LogD (pH = 7.4): 3.2645452
• Log P: 3.2645452
• 摩尔折射率: 96.7914 cm^3
• 极化性: 37.568214 Å^3
• 极化表面积: 57.61 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: 2.95
• LOG S: -4.37
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4