1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-benzyl-N-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase编号: 700446
• 分子式: C31H31N3O6
• 平均质量: 541.59434
• 单一同位素质量: 541.22128573
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCO)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C31H31N3O6/c35-16-15-33(18-21-5-2-1-3-6-21)29(36)23-11-13-32(14-12-23)25-8-4-7-24-28(25)31(38)34(30(24)37)19-22-9-10-26-27(17-22)40-20-39-26/h1-10,17,23,35H,11-16,18-20H2
• InChIKey: HOMVTVHPVWXEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-benzyl-N-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-benzyl-N-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-benzyl-N-(2-hydroxyethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573558
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1206198
• LogD (pH = 7.4): 3.1207392
• Log P: 3.120741
• 摩尔折射率: 149.922 cm^3
• 极化性: 56.4576 Å^3
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.24
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 8