1-{2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 456400
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: n1c(N2CCC(CC2)O)ccnc1/C=C/c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-1-13(2-5-14)3-6-16-22-10-7-17(23-16)24-11-8-15(25)9-12-24/h1-7,10,15,25H,8-9,11-12H2/b6-3+
• InChIKey: NFAINOAJSZKBFM-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-(2-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8908746
• LogD (pH = 7.4): 4.1995406
• Log P: 4.2053547
• 摩尔折射率: 92.203 cm^3
• 极化性: 32.989395 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.4
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4