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

• ChemBase编号: 670684
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C21H25NO3/c23-15-18-3-1-17(2-4-18)13-19-11-12-22(14-19)21(25)10-7-16-5-8-20(24)9-6-16/h1-6,8-9,19,23-24H,7,10-15H2
• InChIKey: DPFYOSGQWHTARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-(3-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-3-oxopropyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9741573
• LogD (pH = 7.4): 2.970825
• Log P: 2.9742002
• 摩尔折射率: 99.0876 cm^3
• 极化性: 38.192352 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.5
• LOG S: -3.23
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6