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

• ChemBase编号: 484887
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)C2=CCCC2)CC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C26H26N4O/c31-26(21-9-4-5-10-21)30-15-12-20(13-16-30)24-23(19-7-2-1-3-8-19)18-28-25(29-24)22-11-6-14-27-17-22/h1-3,6-9,11,14,17-18,20H,4-5,10,12-13,15-16H2
• InChIKey: MBRUGMRUICZBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(1-cyclopenten-1-ylcarbonyl)-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): 4.1632447
• LogD (pH = 7.4): 4.171853
• Log P: 4.171964
• 摩尔折射率: 133.1788 cm^3
• 极化性: 48.70402 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: 3.52
• LOG S: -6.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4