N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 343240
• 分子式: C18H21F3N4
• 平均质量: 350.3813496
• 单一同位素质量: 350.17183135
• SMILES: n1c(C(F)(F)F)nccc1NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: FC(c1nccc(n1)NCCN1CCC(CC1)c1ccccc1)(F)F
• InChI: InChI=1S/C18H21F3N4/c19-18(20,21)17-23-9-6-16(24-17)22-10-13-25-11-7-15(8-12-25)14-4-2-1-3-5-14/h1-6,9,15H,7-8,10-13H2,(H,22,23,24)
• InChIKey: RFVHMMJNERNNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.158625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0581402
• LogD (pH = 7.4): 2.8205774
• Log P: 4.063678
• 摩尔折射率: 93.6689 cm^3
• 极化性: 33.889492 Å^3
• 极化表面积: 41.05 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: 2.28
• LOG S: -3.5
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6