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

• ChemBase编号: 733220
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CC(Cc2cnccc2)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCCC(C1)Cc1cccnc1)cc(=O)o2
• InChI: InChI=1S/C23H26N2O2/c1-2-17-7-8-22-21(12-17)20(13-23(26)27-22)16-25-10-4-6-19(15-25)11-18-5-3-9-24-14-18/h3,5,7-9,12-14,19H,2,4,6,10-11,15-16H2,1H3
• InChIKey: WGSZTSHWVCEDLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0701655
• LogD (pH = 7.4): 2.9704225
• Log P: 4.044759
• 摩尔折射率: 108.127 cm^3
• 极化性: 41.62233 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.87
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5