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

• ChemBase编号: 355870
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: C(=O)(N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1)c1c(F)cccc1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccccc1F)c1cccc(c1)C
• InChI: InChI=1S/C24H24FN3O/c1-16-7-5-8-18(13-16)21-14-26-17(2)27-23(21)19-9-6-12-28(15-19)24(29)20-10-3-4-11-22(20)25/h3-5,7-8,10-11,13-14,19H,6,9,12,15H2,1-2H3
• InChIKey: NCKMENIISDETLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• 别名: 4-[1-(2-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: 43.574574 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: -6.61
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3