N-[3-(furan-2-yl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 491065
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccoc1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H22N2O3/c24-21(17-6-9-23(10-7-17)14-16-8-12-25-15-16)22-19-4-1-3-18(13-19)20-5-2-11-26-20/h1-5,8,11-13,15,17H,6-7,9-10,14H2,(H,22,24)
• InChIKey: UIFSPFJJHVPJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(3-furylmethyl)-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.77813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5888637
• LogD (pH = 7.4): 2.3623173
• Log P: 3.2697728
• 摩尔折射率: 101.3004 cm^3
• 极化性: 39.488277 Å^3
• 极化表面积: 58.62 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.98
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 5