2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 369449
• 分子式: C18H22F3N5
• 平均质量: 365.3959896
• 单一同位素质量: 365.18273039
• SMILES: c1(N2CCN(CC2)CCc2ccncc2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCN(CC1)CCc1ccncc1)(F)F
• InChI: InChI=1S/C18H22F3N5/c19-18(20,21)6-1-16-4-9-23-17(24-16)26-13-11-25(12-14-26)10-5-15-2-7-22-8-3-15/h2-4,7-9H,1,5-6,10-14H2
• InChIKey: JBUOMBLQPWLWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92932063
• LogD (pH = 7.4): 2.6180074
• Log P: 2.9457831
• 摩尔折射率: 94.9604 cm^3
• 极化性: 34.803844 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.65
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6