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

• ChemBase编号: 743629
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H22N4O2S/c1-14-5-2-3-7-17(14)15-6-4-10-24(11-15)19(25)18-9-8-16(26-18)12-27-20-21-13-22-23-20/h2-3,5,7-9,13,15H,4,6,10-12H2,1H3,(H,21,22,23)
• InChIKey: ZXHOYSZHBAZKQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8120272
• LogD (pH = 7.4): 2.7983038
• Log P: 2.8123834
• 摩尔折射率: 109.167 cm^3
• 极化性: 40.320442 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.24
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5