2-{1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 789239
• 分子式: C18H17ClFNO2
• 平均质量: 333.7844832
• 单一同位素质量: 333.09318469
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)F)Cl)CC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H17ClFNO2/c19-16-9-12(5-6-17(16)20)10-21-8-7-13(11-21)14-3-1-2-4-15(14)18(22)23/h1-6,9,13H,7-8,10-11H2,(H,22,23)
• InChIKey: VQDIJHGCIWJBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-[1-(3-chloro-4-fluorobenzyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6815827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4998127
• LogD (pH = 7.4): 1.4605135
• Log P: 1.5022169
• 摩尔折射率: 88.9857 cm^3
• 极化性: 33.74307 Å^3
• 极化表面积: 40.54 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: 3.99
• LOG S: -5.04
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4