1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

• ChemBase编号: 422196
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)C(=O)N2CCC(CC2)(O)CO)c(cc2n1cccc2)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C(=O)c1c(cc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c25-15-22(28)9-12-23(13-10-22)21(27)20(26)19-18(16-6-2-1-3-7-16)14-17-8-4-5-11-24(17)19/h1-8,11,14,25,28H,9-10,12-13,15H2
• InChIKey: RRXAYGQVDRLMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• 别名: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxo-1-(2-phenylindolizin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.80644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88636374
• LogD (pH = 7.4): 0.88636357
• Log P: 0.88636374
• 摩尔折射率: 106.8739 cm^3
• 极化性: 42.308743 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.85
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4