3-({4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 550002
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC(CC1)(CN(C)C)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C19H27N3O3/c1-21(2)13-19(24)6-8-22(9-7-19)12-15-10-14-4-5-16(25-3)11-17(14)20-18(15)23/h4-5,10-11,24H,6-9,12-13H2,1-3H3,(H,20,23)
• InChIKey: WWHXZZGTFICPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}methyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}methyl)-7-methoxy-1H-quinolin-2-one
• 别名: 3-({4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}methyl)-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.166605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.518357
• LogD (pH = 7.4): -2.4257035
• Log P: 0.52346975
• 摩尔折射率: 101.234 cm^3
• 极化性: 38.18495 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.31
• LOG S: -2.84
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5