4-{[1-(1,1-dioxo-1λ6-thiane-4-carbonyl)piperidin-3-yl]methyl}benzoic acid

• ChemBase编号: 694604
• 分子式: C19H25NO5S
• 平均质量: 379.4705
• 单一同位素质量: 379.14534391
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1ccc(cc1)C(=O)O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H25NO5S/c21-18(16-7-10-26(24,25)11-8-16)20-9-1-2-15(13-20)12-14-3-5-17(6-4-14)19(22)23/h3-6,15-16H,1-2,7-13H2,(H,22,23)
• InChIKey: GYMDRKYGIOGDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)piperidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)piperidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.068007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27612215
• LogD (pH = 7.4): -1.9505739
• Log P: 1.1682214
• 摩尔折射率: 98.9303 cm^3
• 极化性: 38.72746 Å^3
• 极化表面积: 91.75 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: 1
• Log P: 1.61
• LOG S: -3.34
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 4