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

• ChemBase编号: 696356
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC(=C)C)CC)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)CC(=C)C
• InChI: InChI=1S/C28H31N3O5/c1-4-29(15-18(2)3)26(32)20-10-12-30(13-11-20)22-7-5-6-21-25(22)28(34)31(27(21)33)16-19-8-9-23-24(14-19)36-17-35-23/h5-9,14,20H,2,4,10-13,15-17H2,1,3H3
• InChIKey: CEDWDIBUCMNGFY-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-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4176667
• LogD (pH = 7.4): 3.4177873
• Log P: 3.4177887
• 摩尔折射率: 137.2104 cm^3
• 极化性: 51.52197 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.92
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6