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

• ChemBase编号: 567325
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2nc(ncc2c2cccc(c2)C)c2ccncc2)cc(c1)OC
• InChI: InChI=1S/C30H32N4O2/c1-21-5-4-6-25(15-21)28-19-32-30(24-7-11-31-12-8-24)33-29(28)23-9-13-34(14-10-23)20-22-16-26(35-2)18-27(17-22)36-3/h4-8,11-12,15-19,23H,9-10,13-14,20H2,1-3H3
• InChIKey: QXHGELZXMMCYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(3,5-dimethoxybenzyl)-4-piperidinyl]-5-(3-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): 2.350247
• LogD (pH = 7.4): 4.1298914
• Log P: 5.279642
• 摩尔折射率: 154.0107 cm^3
• 极化性: 57.103275 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: 4.93
• LOG S: -5.72
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5