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

• ChemBase编号: 317160
• 分子式: C18H22F3NO2
• 平均质量: 341.3679896
• 单一同位素质量: 341.16026361
• SMILES: C(c1c(CC2(C(=O)O)CCN(CC3CC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3NO2/c19-18(20,21)15-4-2-1-3-14(15)11-17(16(23)24)7-9-22(10-8-17)12-13-5-6-13/h1-4,13H,5-12H2,(H,23,24)
• InChIKey: FLKBQPOYMCWGCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0603447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3128911
• LogD (pH = 7.4): 1.3245276
• Log P: 1.3249084
• 摩尔折射率: 85.4827 cm^3
• 极化性: 32.222538 Å^3
• 极化表面积: 40.54 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: 3.96
• LOG S: -7.14
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6