N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1,1-dioxo-1λ6-thiolan-3-yl)piperidine-4-carboxamide

• ChemBase编号: 547538
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCCn3nc(cc3C)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C17H28N4O3S/c1-13-11-14(2)21(19-13)9-6-18-17(22)15-3-7-20(8-4-15)16-5-10-25(23,24)12-16/h11,15-16H,3-10,12H2,1-2H3,(H,18,22)
• InChIKey: MTQHMSXIEOTBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1,1-dioxidotetrahydro-3-thienyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.311119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.548423
• LogD (pH = 7.4): -1.1425892
• Log P: -0.9793904
• 摩尔折射率: 108.3735 cm^3
• 极化性: 38.25328 Å^3
• 极化表面积: 84.3 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: -0.39
• LOG S: -2.86
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5