4-(1,1-dioxo-1λ6-thiolane-3-amido)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 634629
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)CC(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H23N3O4S/c21-16(13-8-11-25(23,24)12-13)18-15-6-9-20(10-7-15)17(22)19-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,18,21)(H,19,22)
• InChIKey: KWIKJGHKJZUWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,1-dioxo-1λ^6-thiolane-3-amido)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-(1,1-dioxo-1λ^6-thiolane-3-amido)-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(1,1-dioxidotetrahydro-3-thienyl)carbonyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.414976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63401115
• LogD (pH = 7.4): -0.6340114
• Log P: -0.634011
• 摩尔折射率: 95.5669 cm^3
• 极化性: 36.906456 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.34
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3