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

• ChemBase编号: 339851
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccc(c(c1)C)OC)c1ccncc1
• InChI: InChI=1S/C30H32N4O2/c1-21-17-22(7-8-28(21)36-3)20-34-15-11-23(12-16-34)29-27(25-5-4-6-26(18-25)35-2)19-32-30(33-29)24-9-13-31-14-10-24/h4-10,13-14,17-19,23H,11-12,15-16,20H2,1-3H3
• InChIKey: ZUQDUGBKJJZCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-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): 2.0245528
• LogD (pH = 7.4): 3.692067
• Log P: 5.279642
• 摩尔折射率: 154.0107 cm^3
• 极化性: 57.10563 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: 4.88
• LOG S: -5.65
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5