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

• ChemBase编号: 690306
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC)CC)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)CC
• InChI: InChI=1S/C27H31N3O5/c1-3-28(4-2)25(31)18-12-14-29(15-13-18)21-9-7-8-20-24(21)27(33)30(26(20)32)16-19-17-34-22-10-5-6-11-23(22)35-19/h5-11,18-19H,3-4,12-17H2,1-2H3
• InChIKey: QGTIDJRGRZIYMJ-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,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8267775
• LogD (pH = 7.4): 2.8268979
• Log P: 2.8268995
• 摩尔折射率: 132.8514 cm^3
• 极化性: 49.937702 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.76
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4