2-methyl-5-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)pyrimidine

• ChemBase编号: 417323
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: C(=O)(N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)c1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c1-13-22-10-15(11-23-13)17(26)25-7-5-24(6-8-25)12-14-3-2-4-16(9-14)18(19,20)21/h2-4,9-11H,5-8,12H2,1H3
• InChIKey: VYJAHYHVRWJBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-methyl-5-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazine-1-carbonyl)pyrimidine
• 别名: 2-methyl-5-({4-[3-(trifluoromethyl)benzyl]piperazin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8670692
• LogD (pH = 7.4): 2.2278435
• Log P: 2.2350757
• 摩尔折射率: 92.8549 cm^3
• 极化性: 33.820877 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.48
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4