4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 552633
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)C2=CCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C26H26N4O/c31-26(21-9-4-5-10-21)30-16-6-11-22(18-30)24-23(19-7-2-1-3-8-19)17-28-25(29-24)20-12-14-27-15-13-20/h1-3,7-9,12-15,17,22H,4-6,10-11,16,18H2
• InChIKey: XLMXAPOKPOJQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3152857
• LogD (pH = 7.4): 4.3178706
• Log P: 4.317904
• 摩尔折射率: 133.0248 cm^3
• 极化性: 48.701843 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: 3.67
• LOG S: -6.15
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4