ethyl 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 549668
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: N1(C(=O)OCC)CCC(N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O5/c1-2-26-21(25)22-10-7-17(8-11-22)23-9-3-4-16(13-23)20(24)15-5-6-18-19(12-15)28-14-27-18/h5-6,12,16-17H,2-4,7-11,13-14H2,1H3
• InChIKey: SJNNJXPDCSGPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(1,3-benzodioxol-5-ylcarbonyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 16.49796
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70480627
• LogD (pH = 7.4): 1.0660595
• Log P: 2.0264597
• 摩尔折射率: 103.8945 cm^3
• 极化性: 40.627075 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.97
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3