3-{[1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 592256
• 分子式: C16H18F3NO3
• 平均质量: 329.3142296
• 单一同位素质量: 329.1238781
• SMILES: N1(C(=O)CCC(F)(F)F)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3NO3/c17-16(18,19)6-4-14(21)20-7-5-12(10-20)8-11-2-1-3-13(9-11)15(22)23/h1-3,9,12H,4-8,10H2,(H,22,23)
• InChIKey: GXVBABKCXMLVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-{[1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2924626
• LogD (pH = 7.4): -0.37380236
• Log P: 2.7590556
• 摩尔折射率: 78.2353 cm^3
• 极化性: 29.08206 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.21
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6