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

• ChemBase编号: 783644
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)c3c(C)cccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C26H29N3O3/c1-18-7-4-5-9-22(18)26-27-14-19(15-28-26)16-29-12-6-8-20(17-29)25(30)23-11-10-21(31-2)13-24(23)32-3/h4-5,7,9-11,13-15,20H,6,8,12,16-17H2,1-3H3
• InChIKey: CEVXFPXCJJVYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-(2-methylphenyl)pyrimidine
• 别名: (2,4-dimethoxyphenyl)(1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.208574
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4536495
• LogD (pH = 7.4): 4.010569
• Log P: 4.2730784
• 摩尔折射率: 136.6887 cm^3
• 极化性: 48.955605 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.87
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5