2-(2-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 502760
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(Cc2c(OCC(=O)N3CCCCC3)cccc2)CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C19H28N2O4/c22-15-19(24)8-11-20(14-19)12-16-6-2-3-7-17(16)25-13-18(23)21-9-4-1-5-10-21/h2-3,6-7,22,24H,1,4-5,8-15H2
• InChIKey: XUNOSDZRYKFFCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: 3-(hydroxymethyl)-1-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.541847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3258605
• LogD (pH = 7.4): -0.5548447
• Log P: 0.21749683
• 摩尔折射率: 95.9469 cm^3
• 极化性: 37.46887 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.06
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6