3-{1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 669994
• 分子式: C19H21NO3S2
• 平均质量: 375.50494
• 单一同位素质量: 375.09628554
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H21NO3S2/c1-2-24-17-9-8-16(25-17)18(21)20-10-4-7-15(12-20)13-5-3-6-14(11-13)19(22)23/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H,22,23)
• InChIKey: BGDCZLRPWDAQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[5-(ethylthio)-2-thienyl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7678912
• LogD (pH = 7.4): 1.1029824
• Log P: 4.2380886
• 摩尔折射率: 102.5011 cm^3
• 极化性: 38.988583 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.69
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5