1-[(6-ethoxyquinolin-2-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 389465
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1nc2c(cc(cc2)OCC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCCCC1C(=O)NC
• InChI: InChI=1S/C19H25N3O2/c1-3-24-16-9-10-17-14(12-16)7-8-15(21-17)13-22-11-5-4-6-18(22)19(23)20-2/h7-10,12,18H,3-6,11,13H2,1-2H3,(H,20,23)
• InChIKey: DDKXTJVQIRHJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxyquinolin-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(6-ethoxyquinolin-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(6-ethoxyquinolin-2-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.53938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0602031
• LogD (pH = 7.4): 2.2263417
• Log P: 2.309945
• 摩尔折射率: 93.9024 cm^3
• 极化性: 38.05107 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: 1.64
• LOG S: -2.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5