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

• ChemBase编号: 638282
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C19H25N3O2/c1-14(23)20-11-15-6-5-9-22(12-15)13-17-10-16-7-3-4-8-18(16)21-19(17)24-2/h3-4,7-8,10,15H,5-6,9,11-13H2,1-2H3,(H,20,23)
• InChIKey: ZSMBYRGLIAMKSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.71404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5856497
• LogD (pH = 7.4): 1.1884457
• Log P: 2.0412655
• 摩尔折射率: 94.8435 cm^3
• 极化性: 38.054108 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.09
• LOG S: -3.38
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5