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

• ChemBase编号: 514074
• 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)c3cc(ccc3)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C26H29N3O3/c1-18-6-4-7-20(12-18)26-27-14-19(15-28-26)16-29-11-5-8-21(17-29)25(30)23-10-9-22(31-2)13-24(23)32-3/h4,6-7,9-10,12-15,21H,5,8,11,16-17H2,1-3H3
• InChIKey: RSTXVVJWGVDSGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• 别名: (2,4-dimethoxyphenyl)(1-{[2-(3-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): 2.454298
• LogD (pH = 7.4): 4.0108724
• Log P: 4.2730784
• 摩尔折射率: 136.6887 cm^3
• 极化性: 48.955555 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: 4.52
• LOG S: -4.04
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5