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

• ChemBase编号: 408081
• 分子式: C30H30N4O
• 平均质量: 462.5854
• 单一同位素质量: 462.2419616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)c2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C30H30N4O/c1-20-10-11-24(17-22(20)3)30(35)34-15-12-23(13-16-34)28-27(26-9-5-4-7-21(26)2)19-32-29(33-28)25-8-6-14-31-18-25/h4-11,14,17-19,23H,12-13,15-16H2,1-3H3
• InChIKey: ONSFWGNYBMKXCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9795766
• LogD (pH = 7.4): 5.9881787
• Log P: 5.98829
• 摩尔折射率: 151.4958 cm^3
• 极化性: 55.151543 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -7.91
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4