5-methyl-4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyrimidine

• ChemBase编号: 542143
• 分子式: C18H20F3N3
• 平均质量: 335.3667096
• 单一同位素质量: 335.16093232
• SMILES: C(c1cc(CN2CCC(c3ncncc3C)CC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3/c1-13-10-22-12-23-17(13)15-5-7-24(8-6-15)11-14-3-2-4-16(9-14)18(19,20)21/h2-4,9-10,12,15H,5-8,11H2,1H3
• InChIKey: UGXKMOIRIUTWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyrimidine
• IUPAC传统名: 5-methyl-4-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyrimidine
• 别名: 5-methyl-4-{1-[3-(trifluoromethyl)benzyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5693554
• LogD (pH = 7.4): 3.2841134
• Log P: 3.7834744
• 摩尔折射率: 88.6676 cm^3
• 极化性: 32.644924 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 2.32
• LOG S: -2.62
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4