(4-{[1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 502489
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H23NO2S/c1-2-18-10-17(13-23-18)19(22)20-8-7-16(11-20)9-14-3-5-15(12-21)6-4-14/h3-6,10,13,16,21H,2,7-9,11-12H2,1H3
• InChIKey: NBWLUQUYFBZMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(5-ethyl-3-thienyl)carbonyl]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): 3.7239027
• LogD (pH = 7.4): 3.7239027
• Log P: 3.723903
• 摩尔折射率: 95.1404 cm^3
• 极化性: 35.9513 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.02
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5