3-ethyl-1-(4-methanesulfonylbenzoyl)piperidine-3-carboxylic acid

• ChemBase编号: 663205
• 分子式: C16H21NO5S
• 平均质量: 339.40664
• 单一同位素质量: 339.11404378
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(C(=O)O)(CCC2)CC)cc1)C
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H21NO5S/c1-3-16(15(19)20)9-4-10-17(11-16)14(18)12-5-7-13(8-6-12)23(2,21)22/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)
• InChIKey: XGWWUQVMNNNZHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(4-methanesulfonylbenzoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(4-methanesulfonylbenzoyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[4-(methylsulfonyl)benzoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6018908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5523965
• LogD (pH = 7.4): -2.0012348
• Log P: 1.3411479
• 摩尔折射率: 86.2633 cm^3
• 极化性: 33.733223 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: 0.28
• LOG S: -1.91
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 4