1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(2-phenoxyethyl)piperidine-4-carboxamide

• ChemBase编号: 699223
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCCOc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCCOc1ccccc1
• InChI: InChI=1S/C18H26N2O4S/c21-18(19-9-12-24-17-4-2-1-3-5-17)15-6-10-20(11-7-15)16-8-13-25(22,23)14-16/h1-5,15-16H,6-14H2,(H,19,21)
• InChIKey: WXCHUDVEHPZEFF-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-phenoxyethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-phenoxyethyl)piperidine-4-carboxamide
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-phenoxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.286988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4619064
• LogD (pH = 7.4): -0.059014443
• Log P: 0.104146786
• 摩尔折射率: 96.1921 cm^3
• 极化性: 38.57741 Å^3
• 极化表面积: 75.71 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: 0.35
• LOG S: -3.48
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6