N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 816498
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C19H25N3O3/c1-13(23)20-10-14-4-3-7-22(11-14)12-16-8-15-9-17(25-2)5-6-18(15)21-19(16)24/h5-6,8-9,14H,3-4,7,10-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: XMQUWBRUFSJYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.888395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4845078
• LogD (pH = 7.4): 0.08799483
• Log P: 1.6430835
• 摩尔折射率: 96.8244 cm^3
• 极化性: 38.639782 Å^3
• 极化表面积: 74.69 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: 1.03
• LOG S: -2.58
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5