4-[1-(4-fluorobenzoyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 372561
• 分子式: C23H21F2N3O
• 平均质量: 393.4291464
• 单一同位素质量: 393.16526875
• SMILES: N1(C(=O)c2ccc(cc2)F)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C23H21F2N3O/c1-15-26-13-21(16-4-8-19(24)9-5-16)22(27-15)18-3-2-12-28(14-18)23(29)17-6-10-20(25)11-7-17/h4-11,13,18H,2-3,12,14H2,1H3
• InChIKey: GRCVMKFODRTDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorobenzoyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-[1-(4-fluorobenzoyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(4-fluorobenzoyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.319049
• LogD (pH = 7.4): 4.319176
• Log P: 4.3191776
• 摩尔折射率: 108.0212 cm^3
• 极化性: 41.45847 Å^3
• 极化表面积: 46.09 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: 3.36
• LOG S: -6.47
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3