1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5,5-diphenylpiperidin-2-one

• ChemBase编号: 482450
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27NO2/c25-18-22(13-7-14-22)16-24-17-23(15-12-21(24)26,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,25H,7,12-18H2
• InChIKey: KJODWEZBCCTWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5,5-diphenylpiperidin-2-one
• 别名: 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.0705185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4215925
• LogD (pH = 7.4): 3.4215927
• Log P: 3.4215927
• 摩尔折射率: 114.0255 cm^3
• 极化性: 40.562912 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.11
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5