N-(3-cyano-4-methoxyphenyl)-4-(1,1-dioxo-1λ6-thiolan-3-yl)piperazine-1-carboxamide

• ChemBase编号: 325496
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)CC(N2CCN(C(=O)Nc3cc(C#N)c(cc3)OC)CC2)CC1
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H22N4O4S/c1-25-16-3-2-14(10-13(16)11-18)19-17(22)21-7-5-20(6-8-21)15-4-9-26(23,24)12-15/h2-3,10,15H,4-9,12H2,1H3,(H,19,22)
• InChIKey: YDIZIZXYEDWNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-4-(1,1-dioxo-1λ^6-thiolan-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-4-(1,1-dioxo-1λ^6-thiolan-3-yl)piperazine-1-carboxamide
• 别名: N-(3-cyano-4-methoxyphenyl)-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.640782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5142949
• LogD (pH = 7.4): -0.35212356
• Log P: -0.3496091
• 摩尔折射率: 98.177 cm^3
• 极化性: 37.89877 Å^3
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.47
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 3