6-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 513367
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCC(CC1)Oc1cccnc1)cc(=O)o2
• InChI: InChI=1S/C22H24N2O3/c1-2-16-5-6-21-20(12-16)17(13-22(25)27-21)15-24-10-7-18(8-11-24)26-19-4-3-9-23-14-19/h3-6,9,12-14,18H,2,7-8,10-11,15H2,1H3
• InChIKey: IGHFZZSHAWDKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 6-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}chromen-2-one
• 别名: 6-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2H-chromen-2-one

理论计算性质

JChem

• LogD (pH = 5.5): 0.89184606
• LogD (pH = 7.4): 2.56108
• Log P: 2.9032583
• 摩尔折射率: 104.8016 cm^3
• 极化性: 40.52251 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.21
• LOG S: -3.59
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0