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

• ChemBase编号: 429078
• 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)ccc(c2)C)CN1CC(c2nc(ncc2c2ccccc2)c2ccncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C31H28N4O2/c1-21-9-10-28-26(16-21)30(36)25(20-37-28)19-35-15-5-8-24(18-35)29-27(22-6-3-2-4-7-22)17-33-31(34-29)23-11-13-32-14-12-23/h2-4,6-7,9-14,16-17,20,24H,5,8,15,18-19H2,1H3
• InChIKey: NWKWICXWHUNHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 6-methyl-3-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)chromen-4-one
• 别名: 6-methyl-3-({3-[5-phenyl-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): 2.9189966
• LogD (pH = 7.4): 4.6915174
• Log P: 5.363961
• 摩尔折射率: 155.4763 cm^3
• 极化性: 57.34584 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: 4.31
• LOG S: -5.8
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5