N-({1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 828144
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C19H25N3O3/c1-13(23)20-11-14-5-7-22(8-6-14)12-16-9-15-3-4-17(25-2)10-18(15)21-19(16)24/h3-4,9-10,14H,5-8,11-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: CSXBWKLZPZWLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.195947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1420934
• LogD (pH = 7.4): -0.39531797
• Log P: 0.7536221
• 摩尔折射率: 99.2446 cm^3
• 极化性: 37.25077 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5