2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 607814
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: c1(N2CCC(CCn3c(ncc3)C)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H24F3N5/c1-14-22-9-13-25(14)10-4-15-5-11-26(12-6-15)17-23-8-3-16(24-17)2-7-18(19,20)21/h3,8-9,13,15H,2,4-7,10-12H2,1H3
• InChIKey: WPYKUXHAIRTQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.145403
• LogD (pH = 7.4): 2.923363
• Log P: 3.1685705
• 摩尔折射率: 95.0088 cm^3
• 极化性: 34.633846 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6