3-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 432333
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=c1c(coc2c1cccc2)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H26N2O2/c27-24-20(17-28-23-10-4-3-9-22(23)24)14-25-12-5-8-21(16-25)26-13-11-18-6-1-2-7-19(18)15-26/h1-4,6-7,9-10,17,21H,5,8,11-16H2
• InChIKey: WLSVAJYZUUNDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}chromen-4-one
• 别名: 3-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76377475
• LogD (pH = 7.4): 2.5192456
• Log P: 3.7415771
• 摩尔折射率: 112.2992 cm^3
• 极化性: 43.31427 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.47
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3