1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 832919
• 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)cccc2N1CC(C(=O)NCc2ccc(cc2)OC)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C31H31N3O6/c1-38-22-13-11-20(12-14-22)16-32-29(35)21-6-5-15-33(17-21)25-8-4-7-24-28(25)31(37)34(30(24)36)18-23-19-39-26-9-2-3-10-27(26)40-23/h2-4,7-14,21,23H,5-6,15-19H2,1H3,(H,32,35)
• InChIKey: IAHONXKKRQETAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(4-methoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.000036
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6122782
• LogD (pH = 7.4): 3.6123164
• Log P: 3.6123168
• 摩尔折射率: 149.3793 cm^3
• 极化性: 56.519352 Å^3
• 极化表面积: 97.41 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: 6
• 质子供体: 1
• Log P: 5.26
• LOG S: -6.64
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6