2-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 462185
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(c2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-28-16-5-3-2-4-15(16)17(27)25-10-12-26(13-11-25)18-23-9-7-14(24-18)6-8-19(20,21)22/h2-5,7,9H,6,8,10-13H2,1H3
• InChIKey: CAFWPMWSYGKLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0640583
• LogD (pH = 7.4): 3.0735955
• Log P: 3.0737185
• 摩尔折射率: 99.1546 cm^3
• 极化性: 36.035275 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.11
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5