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

• ChemBase编号: 694410
• 分子式: C17H25NO
• 平均质量: 259.3865
• 单一同位素质量: 259.19361443
• SMILES: N1(CC(Cc2ccc(cc2)CO)CC1)C1CCCC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C1CCCC1
• InChI: InChI=1S/C17H25NO/c19-13-15-7-5-14(6-8-15)11-16-9-10-18(12-16)17-3-1-2-4-17/h5-8,16-17,19H,1-4,9-13H2
• InChIKey: ONFSSVQQZCGAPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3632438
• LogD (pH = 7.4): 0.120433286
• Log P: 3.1266644
• 摩尔折射率: 79.9258 cm^3
• 极化性: 31.217678 Å^3
• 极化表面积: 23.47 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: 3.1
• LOG S: -2.73
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4