{4-[(1-cyclobutanecarbonylpyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 605328
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: N1(C(=O)C2CCC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C17H23NO2/c19-12-14-6-4-13(5-7-14)10-15-8-9-18(11-15)17(20)16-2-1-3-16/h4-7,15-16,19H,1-3,8-12H2
• InChIKey: FSNVLJLSSGQZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-cyclobutanecarbonylpyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-cyclobutanecarbonylpyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (4-{[1-(cyclobutylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2232215
• LogD (pH = 7.4): 2.2232218
• Log P: 2.2232218
• 摩尔折射率: 79.784 cm^3
• 极化性: 30.947674 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: 1.95
• LOG S: -2.86
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4