4-phenoxy-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 524579
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)c1sccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cccs1)Oc1ccccc1
• InChI: InChI=1S/C17H17NO4S/c19-15(14-7-4-12-23-14)18-10-8-17(9-11-18,16(20)21)22-13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H,20,21)
• InChIKey: SZQPDUAQTDXOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(2-thienylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9179661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95407754
• LogD (pH = 7.4): -0.6617557
• Log P: 2.5424614
• 摩尔折射率: 85.9283 cm^3
• 极化性: 32.99161 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.67
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4