6,7-dimethoxy-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 535558
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc2cc(CN3CCCCC3c3cccnc3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C22H25N3O3/c1-27-20-11-16-10-17(22(26)24-18(16)12-21(20)28-2)14-25-9-4-3-7-19(25)15-6-5-8-23-13-15/h5-6,8,10-13,19H,3-4,7,9,14H2,1-2H3,(H,24,26)
• InChIKey: KBSROSKYLRQENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6,7-dimethoxy-3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.651016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.009634013
• LogD (pH = 7.4): 1.7785405
• Log P: 2.5222595
• 摩尔折射率: 110.3321 cm^3
• 极化性: 41.724407 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.2
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5