3-(hydroxymethyl)-1-{[4-(2-phenylethoxy)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 766224
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(CC(CC1)(O)CO)Cc1ccc(cc1)OCCc1ccccc1
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C20H25NO3/c22-16-20(23)11-12-21(15-20)14-18-6-8-19(9-7-18)24-13-10-17-4-2-1-3-5-17/h1-9,22-23H,10-16H2
• InChIKey: UEKRUNAHDGZOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[4-(2-phenylethoxy)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[4-(2-phenylethoxy)phenyl]methyl}pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[4-(2-phenylethoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.542268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49744326
• LogD (pH = 7.4): 1.2710854
• Log P: 2.2618723
• 摩尔折射率: 95.4723 cm^3
• 极化性: 37.29095 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.24
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7