N-[(4-hydroxyazepan-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 391727
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(C(=O)NCC2(CCNCCC2)O)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C13H19N3O3/c17-11-3-2-10(8-15-11)12(18)16-9-13(19)4-1-6-14-7-5-13/h2-3,8,14,19H,1,4-7,9H2,(H,15,17)(H,16,18)
• InChIKey: WSZWRFAWBXHCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.655941
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.9430423
• LogD (pH = 7.4): -4.089568
• Log P: -2.0367763
• 摩尔折射率: 71.7463 cm^3
• 极化性: 27.331274 Å^3
• 极化表面积: 90.46 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: 4
• Log P: -2.12
• LOG S: -0.64
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3