(4-{[1-(thiophene-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 833946
• 分子式: C17H19NO2S
• 平均质量: 301.40326
• 单一同位素质量: 301.11364985
• SMILES: N1(C(=O)c2cscc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C17H19NO2S/c19-11-14-3-1-13(2-4-14)9-15-5-7-18(10-15)17(20)16-6-8-21-12-16/h1-4,6,8,12,15,19H,5,7,9-11H2
• InChIKey: WLGQVKZPMRZANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(thiophene-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(thiophene-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(3-thienylcarbonyl)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): 2.6334734
• LogD (pH = 7.4): 2.6334734
• Log P: 2.6334734
• 摩尔折射率: 85.5601 cm^3
• 极化性: 32.35112 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: 1.84
• LOG S: -2.97
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4