2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}pyridine-3-carboxamide

• ChemBase编号: 534069
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C15H24N4O2/c1-18(2)11-15(21)6-4-9-19(10-7-15)14-12(13(16)20)5-3-8-17-14/h3,5,8,21H,4,6-7,9-11H2,1-2H3,(H2,16,20)
• InChIKey: NZBXOYMKMULNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.655156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.436782
• LogD (pH = 7.4): -1.9711144
• Log P: 0.08655057
• 摩尔折射率: 83.9992 cm^3
• 极化性: 31.40571 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.4
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4