1-{4-[(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 853890
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c1(scc(c1)CN1CC(Cc2cc(CO)ccc2)CC1)C(=O)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H23NO2S/c1-14(22)19-9-18(13-23-19)11-20-6-5-16(10-20)7-15-3-2-4-17(8-15)12-21/h2-4,8-9,13,16,21H,5-7,10-12H2,1H3
• InChIKey: HCZUBFGFLYHGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-[4-({3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.67277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39545003
• LogD (pH = 7.4): 2.1680393
• Log P: 2.9669647
• 摩尔折射率: 95.4179 cm^3
• 极化性: 36.54497 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.36
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6