4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 692597
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: n1c(C(F)(F)F)nccc1N1CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-17(2)12-24(15-7-8-22-16(23-15)18(19,20)21)9-10-25(17)13-5-4-6-14(11-13)26-3/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: ACYJCDRSSAKTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.640923
• LogD (pH = 7.4): 4.6411653
• Log P: 4.641168
• 摩尔折射率: 95.1678 cm^3
• 极化性: 34.330013 Å^3
• 极化表面积: 41.49 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: 2.77
• LOG S: -4.69
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4