3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 637894
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C18H24N2O3/c1-12-6-13(2)16-14(7-12)8-15(17(22)19-16)9-20-5-3-4-18(23,10-20)11-21/h6-8,21,23H,3-5,9-11H2,1-2H3,(H,19,22)
• InChIKey: FQRXMAGIXPRRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-6,8-dimethyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.443456
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.267365
• LogD (pH = 7.4): 0.50399363
• Log P: 1.4566402
• 摩尔折射率: 92.9056 cm^3
• 极化性: 34.607754 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.59
• LOG S: -2.87
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3