2-hydroxy-N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 527253
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(N1CC(NC(=O)c2c(nccc2)O)CCCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCCCC(C1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C17H24N4O3/c22-15-14(7-5-8-18-15)16(23)19-13-6-1-2-11-21(12-13)17(24)20-9-3-4-10-20/h5,7-8,13H,1-4,6,9-12H2,(H,18,22)(H,19,23)
• InChIKey: HALZWWVPMGUHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[1-(pyrrolidine-1-carbonyl)azepan-3-yl]pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[1-(pyrrolidin-1-ylcarbonyl)azepan-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.03226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4460258
• LogD (pH = 7.4): 1.4450604
• Log P: 1.446058
• 摩尔折射率: 90.2842 cm^3
• 极化性: 34.06856 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.52
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 2