4-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 599213
• 分子式: C30H26N4O2
• 平均质量: 474.55304
• 单一同位素质量: 474.20557609
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3c3c(C)cccc3)c3cnccc3)CC2)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C30H26N4O2/c1-20-7-2-4-10-24(20)25-19-32-29(23-9-6-14-31-18-23)33-28(25)21-12-15-34(16-13-21)30(35)27-17-22-8-3-5-11-26(22)36-27/h2-11,14,17-19,21H,12-13,15-16H2,1H3
• InChIKey: RLBBGKOTUWGYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(1-benzofuran-2-ylcarbonyl)-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): 5.1308565
• LogD (pH = 7.4): 5.1394587
• Log P: 5.1395698
• 摩尔折射率: 150.132 cm^3
• 极化性: 56.009136 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -7.21
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4