4-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase编号: 369944
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: N1(C(=O)c2ccc(cc2)F)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C24H24FN3O/c1-16-5-3-6-19(13-16)22-14-26-17(2)27-23(22)20-7-4-12-28(15-20)24(29)18-8-10-21(25)11-9-18/h3,5-6,8-11,13-14,20H,4,7,12,15H2,1-2H3
• InChIKey: GEKSZWMHFMTQAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.671888
• LogD (pH = 7.4): 4.6720123
• Log P: 4.6720138
• 摩尔折射率: 112.846 cm^3
• 极化性: 43.572346 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: 3.7
• LOG S: -6.7
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3