3-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 366145
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-20(2)13-19(24)9-6-10-22(14-19)12-16-11-15-7-4-5-8-17(15)21(3)18(16)23/h4-5,7-8,11,24H,6,9-10,12-14H2,1-3H3
• InChIKey: FARSRIKUUYXFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-1-methylquinolin-2-one
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}methyl)-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.041786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.848375
• LogD (pH = 7.4): -1.2277442
• Log P: 1.0026101
• 摩尔折射率: 97.6659 cm^3
• 极化性: 37.511993 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4