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

• ChemBase编号: 465849
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H25NO2/c1-17(15-6-3-2-4-7-15)11-8-16(21)19(12-17)13-18(14-20)9-5-10-18/h2-4,6-7,20H,5,8-14H2,1H3
• InChIKey: COIKBZULARSOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methyl-5-phenylpiperidin-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): 2.2877882
• LogD (pH = 7.4): 2.2877886
• Log P: 2.2877886
• 摩尔折射率: 83.4361 cm^3
• 极化性: 32.796288 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4