N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 646216
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S1(=O)(=O)CC(NC(=O)C2(Oc3ccc(cc3)C)CCNCC2)C=C1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H22N2O4S/c1-13-2-4-15(5-3-13)23-17(7-9-18-10-8-17)16(20)19-14-6-11-24(21,22)12-14/h2-6,11,14,18H,7-10,12H2,1H3,(H,19,20)
• InChIKey: DMCBBXOIYUELAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.717268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9661477
• LogD (pH = 7.4): -1.7999662
• Log P: 0.19186641
• 摩尔折射率: 91.0232 cm^3
• 极化性: 36.41958 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.98
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4