N-[2-(azepan-1-yl)ethyl]-3-hydroxy-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 828595
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(c1ncccc1O)N(CCN1CCCCCC1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ncccc1O)CCN1CCCCCC1)C
• InChI: InChI=1S/C17H27N3O2/c1-14(2)20(13-12-19-10-5-3-4-6-11-19)17(22)16-15(21)8-7-9-18-16/h7-9,14,21H,3-6,10-13H2,1-2H3
• InChIKey: LRUBXYHNNVJOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-3-hydroxy-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-3-hydroxy-N-isopropylpyridine-2-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-3-hydroxy-N-isopropylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3943524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2931341
• LogD (pH = 7.4): 1.8344052
• Log P: 1.9991412
• 摩尔折射率: 88.3113 cm^3
• 极化性: 33.92996 Å^3
• 极化表面积: 56.67 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: 3.11
• LOG S: -4.09
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5