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

• ChemBase编号: 346799
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1CC(c2nc(ncc2c2c(C)cccc2)c2ccncc2)CCC1
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C30H30N4O3/c1-20-8-4-5-10-23(20)25-18-32-29(21-13-15-31-16-14-21)33-27(25)22-9-7-17-34(19-22)30(35)24-11-6-12-26(36-2)28(24)37-3/h4-6,8,10-16,18,22H,7,9,17,19H2,1-3H3
• InChIKey: BEMOFZANQAZXTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.739835
• LogD (pH = 7.4): 4.7424145
• Log P: 4.7424474
• 摩尔折射率: 154.1858 cm^3
• 极化性: 56.59935 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.92
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4