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

• ChemBase编号: 368819
• 分子式: C31H31N3O5
• 平均质量: 525.59494
• 单一同位素质量: 525.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC(c2ccccc2)C)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)NCC(c1ccccc1)C
• InChI: InChI=1S/C31H31N3O5/c1-20(22-6-3-2-4-7-22)17-32-29(35)23-12-14-33(15-13-23)25-9-5-8-24-28(25)31(37)34(30(24)36)18-21-10-11-26-27(16-21)39-19-38-26/h2-11,16,20,23H,12-15,17-19H2,1H3,(H,32,35)
• InChIKey: SRGXBFVPHMUWAM-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-phenylpropyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(2-phenylpropyl)piperidine-4-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2-phenylpropyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.345834
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2406797
• LogD (pH = 7.4): 4.2407994
• Log P: 4.240801
• 摩尔折射率: 147.9596 cm^3
• 极化性: 55.820927 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.49
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7