1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylic acid

• ChemBase编号: 750209
• 分子式: C14H16N4O4S
• 平均质量: 336.36624
• 单一同位素质量: 336.08922601
• SMILES: c1(C(=O)N2CC(C(=O)O)CCC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C14H16N4O4S/c19-12(18-5-1-2-9(6-18)13(20)21)11-4-3-10(22-11)7-23-14-15-8-16-17-14/h3-4,8-9H,1-2,5-7H2,(H,20,21)(H,15,16,17)
• InChIKey: BVTUMNKGPGTKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylic acid
• 别名: 1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1211057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2189685
• LogD (pH = 7.4): -2.9233222
• Log P: 0.17883727
• 摩尔折射率: 85.6451 cm^3
• 极化性: 31.478703 Å^3
• 极化表面积: 112.32 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: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.59
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 5