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

• ChemBase编号: 500814
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)CC(NC(=O)C2(Oc3ccc(cc3)C)CCNCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H24N2O4S/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/h2-5,14,18H,6-12H2,1H3,(H,19,20)
• InChIKey: CGNBBRSTPNUXGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.537739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.282317
• LogD (pH = 7.4): -2.1161525
• Log P: -0.12429835
• 摩尔折射率: 91.1131 cm^3
• 极化性: 36.665314 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: -0.13
• LOG S: -2.97
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4