5-(4-fluorophenyl)-2-methyl-4-[1-(2-methylbenzoyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 375642
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: C(=O)(N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1ccccc1C)C
• InChI: InChI=1S/C24H24FN3O/c1-16-6-3-4-8-21(16)24(29)28-13-5-7-19(15-28)23-22(14-26-17(2)27-23)18-9-11-20(25)12-10-18/h3-4,6,8-12,14,19H,5,7,13,15H2,1-2H3
• InChIKey: REIQUDSRBCMAHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6718855
• LogD (pH = 7.4): 4.6720123
• Log P: 4.6720138
• 摩尔折射率: 112.846 cm^3
• 极化性: 43.57355 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: 3.64
• LOG S: -6.22
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3