5-(3-methoxyphenyl)-4-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 587082
• 分子式: C29H34N4O2
• 平均质量: 470.60586
• 单一同位素质量: 470.26817635
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C(=O)C2(C)CCCCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)C1(C)CCCCC1)c1ccncc1
• InChI: InChI=1S/C29H34N4O2/c1-29(13-4-3-5-14-29)28(34)33-17-11-21(12-18-33)26-25(23-7-6-8-24(19-23)35-2)20-31-27(32-26)22-9-15-30-16-10-22/h6-10,15-16,19-21H,3-5,11-14,17-18H2,1-2H3
• InChIKey: QGNQWEAVWGTWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-4-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(3-methoxyphenyl)-4-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(3-methoxyphenyl)-4-{1-[(1-methylcyclohexyl)carbonyl]-4-piperidinyl}-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1263843
• LogD (pH = 7.4): 5.1289515
• Log P: 5.1289845
• 摩尔折射率: 147.8681 cm^3
• 极化性: 55.117134 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.29
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4