N-[(4-hydroxyazepan-4-yl)methyl]quinoline-6-carboxamide

• ChemBase编号: 373197
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1cc2c(nccc2)cc1)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H21N3O2/c21-16(20-12-17(22)6-2-8-18-10-7-17)14-4-5-15-13(11-14)3-1-9-19-15/h1,3-5,9,11,18,22H,2,6-8,10,12H2,(H,20,21)
• InChIKey: UCVMKGNJOQWRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]quinoline-6-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]quinoline-6-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-6-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.280167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6204016
• LogD (pH = 7.4): -1.7581481
• Log P: 0.6000044
• 摩尔折射率: 84.9373 cm^3
• 极化性: 34.087524 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 0.42
• LOG S: -1.74
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3