1-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 698887
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=c1c(CN2CCC(CC2)OCc2cccnc2)cc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-24-21-7-3-2-6-18(21)13-19(22(24)26)15-25-11-8-20(9-12-25)27-16-17-5-4-10-23-14-17/h2-7,10,13-14,20H,8-9,11-12,15-16H2,1H3
• InChIKey: PGSCEPUDQRRGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-2-one
• 别名: 1-methyl-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2110322
• LogD (pH = 7.4): 0.58557236
• Log P: 1.7527211
• 摩尔折射率: 107.1849 cm^3
• 极化性: 41.068054 Å^3
• 极化表面积: 45.67 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: 2.76
• LOG S: -2.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5