2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 672822
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(CC(=O)NCc2ncccc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C15H23N3O3/c19-12-15(21)5-3-8-18(9-6-15)11-14(20)17-10-13-4-1-2-7-16-13/h1-2,4,7,19,21H,3,5-6,8-12H2,(H,17,20)
• InChIKey: YMDYRRCWDREZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.477771
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0868301
• LogD (pH = 7.4): -1.521239
• Log P: -1.2577522
• 摩尔折射率: 79.2759 cm^3
• 极化性: 31.10504 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 3
• Log P: -1.42
• LOG S: -0.14
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5