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

• ChemBase编号: 400009
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C19H26N2O5/c1-25-16-7-13-6-14(18(24)20-15(13)8-17(16)26-2)9-21-5-3-4-19(10-21,11-22)12-23/h6-8,22-23H,3-5,9-12H2,1-2H3,(H,20,24)
• InChIKey: JPZPEAOASGFPRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.57
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 3
• LogD (pH = 5.5): -2.3008308
• LogD (pH = 7.4): -0.54030704
• Log P: 0.13712317
• 摩尔折射率: 100.6253 cm^3
• 极化性: 37.98301 Å^3
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.614025
• 质子受体: 6