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

• ChemBase编号: 630557
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)C2CCCC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)C1CCCC1
• InChI: InChI=1S/C18H25NO2/c20-13-15-7-5-14(6-8-15)11-16-9-10-19(12-16)18(21)17-3-1-2-4-17/h5-8,16-17,20H,1-4,9-13H2
• InChIKey: JUERMBFPDJCRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-cyclopentanecarbonylpyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-cyclopentanecarbonylpyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (4-{[1-(cyclopentylcarbonyl)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): 2.6677897
• LogD (pH = 7.4): 2.6677904
• Log P: 2.6677904
• 摩尔折射率: 84.385 cm^3
• 极化性: 32.790623 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: 2.51
• LOG S: -3.44
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4