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

• ChemBase编号: 434550
• 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)CN1CCC(c2nc(ncc2c2cc(ccc2)C)c2ccncc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1coc2c(c1=O)cccc2)c1ccncc1
• InChI: InChI=1S/C31H28N4O2/c1-21-5-4-6-24(17-21)27-18-33-31(23-9-13-32-14-10-23)34-29(27)22-11-15-35(16-12-22)19-25-20-37-28-8-3-2-7-26(28)30(25)36/h2-10,13-14,17-18,20,22H,11-12,15-16,19H2,1H3
• InChIKey: NIHWPZFQCNFCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)chromen-4-one
• 别名: 3-({4-[5-(3-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): 3.120694
• LogD (pH = 7.4): 4.8034844
• Log P: 5.218022
• 摩尔折射率: 155.6303 cm^3
• 极化性: 57.34609 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: 4.16
• LOG S: -5.82
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5