4-phenoxy-1-(thiophene-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 348256
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: C(=O)(c1cscc1)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cscc1)Oc1ccccc1
• InChI: InChI=1S/C17H17NO4S/c19-15(13-6-11-23-12-13)18-9-7-17(8-10-18,16(20)21)22-14-4-2-1-3-5-14/h1-6,11-12H,7-10H2,(H,20,21)
• InChIKey: UEXZQDUTZUNIEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-(thiophene-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-(thiophene-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(3-thienylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9251933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8285967
• LogD (pH = 7.4): -0.79037327
• Log P: 2.4100218
• 摩尔折射率: 86.1442 cm^3
• 极化性: 32.986256 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: 2.21
• LOG S: -3.5
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4