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

• ChemBase编号: 585886
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S1(=O)(=O)CC(CNC(=O)C2CCN(Cc3occc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H24N2O4S/c19-16(17-10-13-5-9-23(20,21)12-13)14-3-6-18(7-4-14)11-15-2-1-8-22-15/h1-2,8,13-14H,3-7,9-12H2,(H,17,19)
• InChIKey: CEDKVWBCMBOLGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.035321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.062044
• LogD (pH = 7.4): -0.7596879
• Log P: -0.6376345
• 摩尔折射率: 88.0406 cm^3
• 极化性: 34.792393 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: -0.83
• LOG S: -2.28
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5