3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile

• ChemBase编号: 653489
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C15H18N2O3/c16-10-12-3-1-4-13(9-12)14(19)17-7-2-5-15(20,11-18)6-8-17/h1,3-4,9,18,20H,2,5-8,11H2
• InChIKey: VGPJHDZHZYXLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]benzonitrile
• 别名: 3-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19642323
• LogD (pH = 7.4): 0.19642323
• Log P: 0.1964234
• 摩尔折射率: 75.2022 cm^3
• 极化性: 28.414953 Å^3
• 极化表面积: 84.56 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: -0.9
• LOG S: -2.01
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 2