1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[2-(furan-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 625534
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCCc3occc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCCc1ccco1
• InChI: InChI=1S/C16H24N2O4S/c19-16(17-7-3-15-2-1-10-22-15)13-4-8-18(9-5-13)14-6-11-23(20,21)12-14/h1-2,10,13-14H,3-9,11-12H2,(H,17,19)
• InChIKey: RPTPTPQWHDYHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[2-(furan-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[2-(furan-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-[2-(2-furyl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.043323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2612765
• LogD (pH = 7.4): -0.85838455
• Log P: -0.69522333
• 摩尔折射率: 87.5088 cm^3
• 极化性: 34.793865 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.8
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5