3-({4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 459621
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CCC(CC1)N(CCO)C
• Canonical SMILES: OCCN(C1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)SC)C
• InChI: InChI=1S/C19H27N3O2S/c1-21(9-10-23)16-5-7-22(8-6-16)13-15-11-14-3-4-17(25-2)12-18(14)20-19(15)24/h3-4,11-12,16,23H,5-10,13H2,1-2H3,(H,20,24)
• InChIKey: AIOFWGKBIJCCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}methyl)-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-({4-[(2-hydroxyethyl)(methyl)amino]piperidin-1-yl}methyl)-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.358877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2512543
• LogD (pH = 7.4): -1.1073225
• Log P: 1.3855895
• 摩尔折射率: 107.6401 cm^3
• 极化性: 40.552776 Å^3
• 极化表面积: 55.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 59.57 Å^2