1-[(6-ethoxyquinolin-2-yl)methyl]-3-methylpiperidine-3-carboxamide

• ChemBase编号: 773214
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(C(=O)N)(CN(Cc2nc3c(cc(cc3)OCC)cc2)CCC1)C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCCC(C1)(C)C(=O)N
• InChI: InChI=1S/C19H25N3O2/c1-3-24-16-7-8-17-14(11-16)5-6-15(21-17)12-22-10-4-9-19(2,13-22)18(20)23/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H2,20,23)
• InChIKey: AAHAVRYQQOYXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxyquinolin-2-yl)methyl]-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[(6-ethoxyquinolin-2-yl)methyl]-3-methylpiperidine-3-carboxamide
• 别名: 1-[(6-ethoxyquinolin-2-yl)methyl]-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.158184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47781932
• LogD (pH = 7.4): 1.2849019
• Log P: 2.3309956
• 摩尔折射率: 93.7627 cm^3
• 极化性: 38.05107 Å^3
• 极化表面积: 68.45 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: 1.92
• LOG S: -3.23
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5