N-[(4-hydroxyazepan-4-yl)methyl]-3-(pyridin-2-yl)propanamide

• ChemBase编号: 588531
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(NCC1(CCNCCC1)O)CCc1ncccc1
• Canonical SMILES: O=C(NCC1(O)CCNCCC1)CCc1ccccn1
• InChI: InChI=1S/C15H23N3O2/c19-14(6-5-13-4-1-2-10-17-13)18-12-15(20)7-3-9-16-11-8-15/h1-2,4,10,16,20H,3,5-9,11-12H2,(H,18,19)
• InChIKey: IJFHECFKIRFYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-3-(pyridin-2-yl)propanamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.334146
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7297769
• LogD (pH = 7.4): -2.8352683
• Log P: -0.47667268
• 摩尔折射率: 77.0877 cm^3
• 极化性: 30.470457 Å^3
• 极化表面积: 74.25 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: 3
• Log P: -0.77
• LOG S: -0.58
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5