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

• ChemBase编号: 410029
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc(c(c1)C)C)c1cccc(c1)C
• InChI: InChI=1S/C26H29N3O/c1-17-7-5-8-21(13-17)24-15-27-20(4)28-25(24)23-9-6-12-29(16-23)26(30)22-11-10-18(2)19(3)14-22/h5,7-8,10-11,13-15,23H,6,9,12,16H2,1-4H3
• InChIKey: JGMAKPGHUFJSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• 别名: 4-[1-(3,4-dimethylbenzoyl)-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): 5.5245314
• LogD (pH = 7.4): 5.5246553
• Log P: 5.5246572
• 摩尔折射率: 122.712 cm^3
• 极化性: 47.505203 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -7.37
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3