3-{1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 604530
• 分子式: C19H20FNO4S
• 平均质量: 377.4298032
• 单一同位素质量: 377.10970735
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20FNO4S/c20-18-8-6-14(7-9-18)13-26(24,25)21-10-2-5-17(12-21)15-3-1-4-16(11-15)19(22)23/h1,3-4,6-9,11,17H,2,5,10,12-13H2,(H,22,23)
• InChIKey: CIYOCDFNFBWDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(4-fluorobenzyl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4679784
• LogD (pH = 7.4): -0.19692406
• Log P: 2.9381928
• 摩尔折射率: 96.7779 cm^3
• 极化性: 37.58761 Å^3
• 极化表面积: 74.68 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: 3.89
• LOG S: -5.27
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4