4-{1-[4-(furan-2-yl)benzoyl]piperidin-3-yl}-5-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 481559
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: n1c(ncc(c1C1CN(C(=O)c2ccc(c3occc3)cc2)CCC1)C)c1cnccc1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc(cc1)c1ccco1)c1cccnc1
• InChI: InChI=1S/C26H24N4O2/c1-18-15-28-25(21-5-2-12-27-16-21)29-24(18)22-6-3-13-30(17-22)26(31)20-10-8-19(9-11-20)23-7-4-14-32-23/h2,4-5,7-12,14-16,22H,3,6,13,17H2,1H3
• InChIKey: HCTUEUADVPYFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(furan-2-yl)benzoyl]piperidin-3-yl}-5-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-{1-[4-(furan-2-yl)benzoyl]piperidin-3-yl}-5-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-{1-[4-(2-furyl)benzoyl]-3-piperidinyl}-5-methyl-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): 4.1812863
• LogD (pH = 7.4): 4.190098
• Log P: 4.190212
• 摩尔折射率: 133.6503 cm^3
• 极化性: 48.425827 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -6.4
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4