N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 652696
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(C(=O)NCCc2cc3c(OCO3)cc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O4/c23-20(16-3-1-9-22(12-16)13-17-4-2-10-24-17)21-8-7-15-5-6-18-19(11-15)26-14-25-18/h2,4-6,10-11,16H,1,3,7-9,12-14H2,(H,21,23)
• InChIKey: LHERMBBXEXYOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.045942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6880229
• LogD (pH = 7.4): 1.0458335
• Log P: 2.2570086
• 摩尔折射率: 97.0729 cm^3
• 极化性: 37.83791 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6