1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-4-phenylbutan-1-one

• ChemBase编号: 316589
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)CCCc2ccccc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C17H25NO3/c19-14-17(21)10-5-12-18(13-11-17)16(20)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,19,21H,4-5,8-14H2
• InChIKey: DZDFJMWKLMXKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-4-phenylbutan-1-one
• 别名: 4-(hydroxymethyl)-1-(4-phenylbutanoyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2096297
• LogD (pH = 7.4): 1.2096298
• Log P: 1.2096299
• 摩尔折射率: 82.734 cm^3
• 极化性: 32.30261 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.49
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5