4-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 324236
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)C2(CC2)C)CC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C25H26N4O/c1-25(11-12-25)24(30)29-14-9-19(10-15-29)22-21(18-6-3-2-4-7-18)17-27-23(28-22)20-8-5-13-26-16-20/h2-8,13,16-17,19H,9-12,14-15H2,1H3
• InChIKey: AULKLSXIUYRIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-{1-[(1-methylcyclopropyl)carbonyl]-4-piperidinyl}-5-phenyl-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): 4.055632
• LogD (pH = 7.4): 4.06424
• Log P: 4.064351
• 摩尔折射率: 127.6019 cm^3
• 极化性: 47.091675 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: 2.1
• LOG S: -4.81
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4