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

• ChemBase编号: 501868
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: n1c(N2CCC(C(=O)O)(Cc3c(C(F)(F)F)cccc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)(Cc1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C18H19F3N4O2/c19-18(20,21)13-4-2-1-3-12(13)11-17(15(26)27)6-9-25(10-7-17)14-5-8-23-16(22)24-14/h1-5,8H,6-7,9-11H2,(H,26,27)(H2,22,23,24)
• InChIKey: QEELUBGFOVJDQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1956034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0074656
• LogD (pH = 7.4): 1.6635603
• Log P: 1.9851649
• 摩尔折射率: 95.6634 cm^3
• 极化性: 34.256214 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 2.84
• LOG S: -4.0
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5