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

• ChemBase编号: 659337
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: N1(C(=O)CCc2cscc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCc1cscc1
• InChI: InChI=1S/C19H23NO2S/c21-13-16-3-1-15(2-4-16)11-18-7-9-20(12-18)19(22)6-5-17-8-10-23-14-17/h1-4,8,10,14,18,21H,5-7,9,11-13H2
• InChIKey: PLKDECXVLKWAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(thiophen-3-yl)propan-1-one
• 别名: [4-({1-[3-(3-thienyl)propanoyl]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): 3.0582073
• LogD (pH = 7.4): 3.0582073
• Log P: 3.0582075
• 摩尔折射率: 94.2125 cm^3
• 极化性: 36.23468 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.1
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6