4-(1-cyclopentanecarbonylpiperidin-4-yl)-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 411488
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCCC1)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C27H30N4O/c1-19-7-2-5-11-23(19)24-18-29-26(22-10-6-14-28-17-22)30-25(24)20-12-15-31(16-13-20)27(32)21-8-3-4-9-21/h2,5-7,10-11,14,17-18,20-21H,3-4,8-9,12-13,15-16H2,1H3
• InChIKey: GAKYVNZMPIDDQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopentanecarbonylpiperidin-4-yl)-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-cyclopentanecarbonylpiperidin-4-yl)-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(cyclopentylcarbonyl)-4-piperidinyl]-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.806008
• LogD (pH = 7.4): 4.814611
• Log P: 4.814722
• 摩尔折射率: 137.3441 cm^3
• 极化性: 50.703793 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.62
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4