1-(carboxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 726190
• 分子式: C16H18F3NO4
• 平均质量: 345.3136296
• 单一同位素质量: 345.11879272
• SMILES: C(c1c(CC2(C(=O)O)CCN(CC(=O)O)CC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CN1CCC(CC1)(Cc1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H18F3NO4/c17-16(18,19)12-4-2-1-3-11(12)9-15(14(23)24)5-7-20(8-6-15)10-13(21)22/h1-4H,5-10H2,(H,21,22)(H,23,24)
• InChIKey: DXSYLFJUMLCRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carboxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-(carboxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-(carboxymethyl)-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1880038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3029718
• LogD (pH = 7.4): -3.017008
• Log P: -0.009102732
• 摩尔折射率: 79.6253 cm^3
• 极化性: 29.98809 Å^3
• 极化表面积: 77.84 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -6.09
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6