3-(1H-imidazol-2-yl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine

• ChemBase编号: 381571
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H19N3O2S/c1-21-10-12-4-5-13(20-12)15(19)18-8-2-3-11(9-18)14-16-6-7-17-14/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)
• InChIKey: AJFKKFXISVBVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC传统名: 3-(1H-imidazol-2-yl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• 别名: 3-(1H-imidazol-2-yl)-1-{5-[(methylthio)methyl]-2-furoyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.64079255
• LogD (pH = 7.4): 1.3540856
• Log P: 1.3968117
• 摩尔折射率: 83.8854 cm^3
• 极化性: 31.68404 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.02
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4