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

• ChemBase编号: 411077
• 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)NCCc2ccc(cc2)OC)CCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31N3O6/c1-38-23-10-7-20(8-11-23)13-14-32-29(35)22-4-3-15-33(18-22)25-6-2-5-24-28(25)31(37)34(30(24)36)17-21-9-12-26-27(16-21)40-19-39-26/h2,5-12,16,22H,3-4,13-15,17-19H2,1H3,(H,32,35)
• InChIKey: OXQOMHKGQYBGCU-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-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.232166
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8740258
• LogD (pH = 7.4): 3.8740637
• Log P: 3.8740642
• 摩尔折射率: 149.7972 cm^3
• 极化性: 56.514038 Å^3
• 极化表面积: 97.41 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: 5.01
• LOG S: -6.53
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 7