3-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-4H-chromen-4-one

• ChemBase编号: 474965
• 分子式: C31H28N4O2
• 平均质量: 488.57962
• 单一同位素质量: 488.22122616
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(c2nc(ncc2c2c(C)cccc2)c2ccncc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCCN(C1)Cc1coc2c(c1=O)cccc2)c1ccncc1
• InChI: InChI=1S/C31H28N4O2/c1-21-7-2-3-9-25(21)27-17-33-31(22-12-14-32-15-13-22)34-29(27)23-8-6-16-35(18-23)19-24-20-37-28-11-5-4-10-26(28)30(24)36/h2-5,7,9-15,17,20,23H,6,8,16,18-19H2,1H3
• InChIKey: VKWFLGAMXPDERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)chromen-4-one
• 别名: 3-({3-[5-(2-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9345665
• LogD (pH = 7.4): 4.7045655
• Log P: 5.363961
• 摩尔折射率: 155.4763 cm^3
• 极化性: 57.34572 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.44
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5