1-(4-methoxyphenyl)-4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}butane-1,4-dione

• ChemBase编号: 574179
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(C(=O)CCC(=O)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C28H31N3O3/c1-19-6-4-7-22(16-19)25-17-29-20(2)30-28(25)23-8-5-15-31(18-23)27(33)14-13-26(32)21-9-11-24(34-3)12-10-21/h4,6-7,9-12,16-17,23H,5,8,13-15,18H2,1-3H3
• InChIKey: AVDKYRZRIMJJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}butane-1,4-dione
• 别名: 1-(4-methoxyphenyl)-4-{3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.144816
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.025896
• LogD (pH = 7.4): 4.02602
• Log P: 4.026022
• 摩尔折射率: 133.1327 cm^3
• 极化性: 52.24689 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.78
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6