2-(3-phenylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 855587
• 分子式: C17H19F3N4
• 平均质量: 336.3547696
• 单一同位素质量: 336.15618129
• SMILES: c1(N2CC(NCC2)c2ccccc2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCNC(C1)c1ccccc1)(F)F
• InChI: InChI=1S/C17H19F3N4/c18-17(19,20)8-6-14-7-9-22-16(23-14)24-11-10-21-15(12-24)13-4-2-1-3-5-13/h1-5,7,9,15,21H,6,8,10-12H2
• InChIKey: YUCSNNUMCVLXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(3-phenylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(3-phenylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80780023
• LogD (pH = 7.4): 2.504866
• Log P: 3.5515134
• 摩尔折射率: 86.7378 cm^3
• 极化性: 32.07026 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.33
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4