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

• ChemBase编号: 524378
• 分子式: C36H33N3O5
• 平均质量: 587.66432
• 单一同位素质量: 587.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC(c2ccccc2)c2ccccc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H33N3O5/c40-34(37-21-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26)27-16-18-38(19-17-27)30-13-7-12-28-33(30)36(42)39(35(28)41)22-24-14-15-31-32(20-24)44-23-43-31/h1-15,20,27,29H,16-19,21-23H2,(H,37,40)
• InChIKey: JRRKZWISYGVAPX-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-(2,2-diphenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2,2-diphenylethyl)piperidine-4-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2,2-diphenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3770895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.374484
• LogD (pH = 7.4): 5.3746033
• Log P: 5.3746047
• 摩尔折射率: 168.0546 cm^3
• 极化性: 63.56125 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 5.65
• LOG S: -8.14
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8