4-[(4-chlorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 600648
• 分子式: C18H18ClFN2O2
• 平均质量: 348.7991232
• 单一同位素质量: 348.10408373
• SMILES: N1(c2ncccc2F)CCC(C(=O)O)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCN(CC1)c1ncccc1F)C(=O)O
• InChI: InChI=1S/C18H18ClFN2O2/c19-14-5-3-13(4-6-14)12-18(17(23)24)7-10-22(11-8-18)16-15(20)2-1-9-21-16/h1-6,9H,7-8,10-12H2,(H,23,24)
• InChIKey: ZMTSKJUVUBRNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7911234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.959605
• LogD (pH = 7.4): 1.2987243
• Log P: 3.806132
• 摩尔折射率: 91.2433 cm^3
• 极化性: 34.417034 Å^3
• 极化表面积: 53.43 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: 3.93
• LOG S: -4.71
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4