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

• ChemBase编号: 377557
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(c1c(CC2(C(=O)O)CCN(c3ncccn3)CC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)14-5-2-1-4-13(14)12-17(15(25)26)6-10-24(11-7-17)16-22-8-3-9-23-16/h1-5,8-9H,6-7,10-12H2,(H,25,26)
• InChIKey: PVAKGJDLVPQLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2385354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.557366
• LogD (pH = 7.4): 0.8588274
• Log P: 3.6069021
• 摩尔折射率: 90.6495 cm^3
• 极化性: 33.08888 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.73
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5