3-({1-[2-(1,1-dioxo-1λ6-thiolan-3-yl)acetyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase编号: 582400
• 分子式: C19H25NO5S
• 平均质量: 379.4705
• 单一同位素质量: 379.14534391
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCC(Cc3cc(C(=O)O)ccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1cccc(c1)C(=O)O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H25NO5S/c21-18(12-16-6-9-26(24,25)13-16)20-7-4-14(5-8-20)10-15-2-1-3-17(11-15)19(22)23/h1-3,11,14,16H,4-10,12-13H2,(H,22,23)
• InChIKey: QSOSIICRLMTBOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.069504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53063494
• LogD (pH = 7.4): -2.2056115
• Log P: 0.91225415
• 摩尔折射率: 98.9044 cm^3
• 极化性: 38.654655 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5