1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethan-1-one

• ChemBase编号: 519063
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c23-16-21(25)11-4-13-22(14-12-21)20(24)15-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,23,25H,4,11-16H2
• InChIKey: YWXLSDJXZJIWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
• 别名: 1-(biphenyl-4-ylacetyl)-4-(hydroxymethyl)azepan-4-ol

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): 1.9677179
• LogD (pH = 7.4): 1.9677178
• Log P: 1.967718
• 摩尔折射率: 98.6682 cm^3
• 极化性: 39.582417 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4