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

• ChemBase编号: 533935
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C30H32N4O2/c1-21-8-4-5-11-25(21)26-18-32-30(22-13-15-31-16-14-22)33-28(26)23-10-7-17-34(19-23)20-24-9-6-12-27(35-2)29(24)36-3/h4-6,8-9,11-16,18,23H,7,10,17,19-20H2,1-3H3
• InChIKey: IDQBZSBTGYYFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,3-dimethoxybenzyl)-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): 2.31287
• LogD (pH = 7.4): 4.04833
• Log P: 5.425582
• 摩尔折射率: 153.8567 cm^3
• 极化性: 57.104694 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.47
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5