2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 359040
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: c1(N2CCN(Cc3ccncc3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCN(CC1)Cc1ccncc1)(F)F
• InChI: InChI=1S/C17H20F3N5/c18-17(19,20)5-1-15-4-8-22-16(23-15)25-11-9-24(10-12-25)13-14-2-6-21-7-3-14/h2-4,6-8H,1,5,9-13H2
• InChIKey: XGYRGHNDHXITTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(pyridin-4-ylmethyl)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): 1.1285864
• LogD (pH = 7.4): 2.5064962
• Log P: 2.657122
• 摩尔折射率: 90.2054 cm^3
• 极化性: 33.05176 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -1.2
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5