1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 850890
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(nc(cc1O)CN1CCC(C(=O)N)CC1)ccc(c2)C
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H21N3O2/c1-11-2-3-15-14(8-11)16(21)9-13(19-15)10-20-6-4-12(5-7-20)17(18)22/h2-3,8-9,12H,4-7,10H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: YFLFIPSDNUHRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.255369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2054928
• LogD (pH = 7.4): 1.3519013
• Log P: 1.6297933
• 摩尔折射率: 85.226 cm^3
• 极化性: 34.209442 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.65
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3