4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 643463
• 分子式: C14H13ClF3N5
• 平均质量: 343.7347296
• 单一同位素质量: 343.08115778
• SMILES: n1c(C(F)(F)F)nccc1N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C14H13ClF3N5/c15-10-1-2-11(20-9-10)22-5-7-23(8-6-22)12-3-4-19-13(21-12)14(16,17)18/h1-4,9H,5-8H2
• InChIKey: NXDWIYFDONUZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4-[4-(5-chloropyridin-2-yl)piperazin-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): 4.195989
• LogD (pH = 7.4): 4.228186
• Log P: 4.2286134
• 摩尔折射率: 82.609 cm^3
• 极化性: 29.287367 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -4.18
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3