2-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl}acetic acid

• ChemBase编号: 713255
• 分子式: C14H17ClFNO2
• 平均质量: 285.7416832
• 单一同位素质量: 285.09318469
• SMILES: N1(Cc2c(cc(cc2)F)Cl)C(CC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CC1CCCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H17ClFNO2/c15-13-7-11(16)5-4-10(13)9-17-6-2-1-3-12(17)8-14(18)19/h4-5,7,12H,1-3,6,8-9H2,(H,18,19)
• InChIKey: UHZLQQHZPRQMQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2725306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5678068
• LogD (pH = 7.4): 0.49516088
• Log P: 0.56695086
• 摩尔折射率: 72.2181 cm^3
• 极化性: 27.961632 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: 2.41
• LOG S: -5.41
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4