2-{2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 419633
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1C(=O)c2c(C1=O)cccc2)CCOc1ccccc1
• InChI: InChI=1S/C24H26N2O5/c27-17-24(12-14-31-18-7-2-1-3-8-18)11-6-13-25(16-24)21(28)15-26-22(29)19-9-4-5-10-20(19)23(26)30/h1-5,7-10,27H,6,11-17H2
• InChIKey: MHOZPQLPFTYIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-oxoethyl}isoindole-1,3-dione
• 别名: 2-{2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)-1-piperidinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.805606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6901022
• LogD (pH = 7.4): 1.6901022
• Log P: 1.6901022
• 摩尔折射率: 115.4877 cm^3
• 极化性: 43.942448 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.12
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7