N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 492443
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S1(=O)(=O)CC(NC(=O)C2CCN(Cc3occc3)CC2)C=C1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H20N2O4S/c18-15(16-13-5-9-22(19,20)11-13)12-3-6-17(7-4-12)10-14-2-1-8-21-14/h1-2,5,8-9,12-13H,3-4,6-7,10-11H2,(H,16,18)
• InChIKey: UGRFQZPYDICCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.268748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8634273
• LogD (pH = 7.4): -0.56107223
• Log P: -0.4390183
• 摩尔折射率: 82.5535 cm^3
• 极化性: 32.713272 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.28
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4