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

• ChemBase编号: 416673
• 分子式: C24H23F2N3O
• 平均质量: 407.4557264
• 单一同位素质量: 407.18091881
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C24H23F2N3O/c1-15-6-3-7-17(12-15)20-13-27-16(2)28-23(20)18-8-5-11-29(14-18)24(30)19-9-4-10-21(25)22(19)26/h3-4,6-7,9-10,12-13,18H,5,8,11,14H2,1-2H3
• InChIKey: DPEKXPGBPFKZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -6.95

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 摩尔折射率: 113.0624 cm^3
• 极化性: 43.221428 Å^3
• 极化表面积: 46.09 Å^2
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8188586
• LogD (pH = 7.4): 4.818983
• Log P: 4.8189845