1-(5-propylpyrimidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 625656
• 分子式: C19H24F3N5
• 平均质量: 379.4225696
• 单一同位素质量: 379.19838045
• SMILES: c1(N2CCC(NC(C(F)(F)F)c3cnccc3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C19H24F3N5/c1-2-4-15-12-24-13-25-18(15)27-9-6-16(7-10-27)26-17(19(20,21)22)14-5-3-8-23-11-14/h3,5,8,11-13,16-17,26H,2,4,6-7,9-10H2,1H3
• InChIKey: LSYZOFFHWLODDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propylpyrimidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(5-propylpyrimidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(5-propylpyrimidin-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1308348
• LogD (pH = 7.4): 3.317462
• Log P: 3.3202178
• 摩尔折射率: 99.44 cm^3
• 极化性: 36.69569 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.61
• LOG S: -1.89
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7