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

• ChemBase编号: 323575
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c1-20(15-6-3-2-4-7-15)10-5-11-24(13-20)18(25)17-9-8-16(26-17)12-27-19-21-14-22-23-19/h2-4,6-9,14H,5,10-13H2,1H3,(H,21,22,23)
• InChIKey: KNCPSSXZDRTIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC传统名: 3-methyl-3-phenyl-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine
• 别名: 3-methyl-3-phenyl-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): 2.6766067
• LogD (pH = 7.4): 2.6628833
• Log P: 2.6769629
• 摩尔折射率: 108.5239 cm^3
• 极化性: 40.39596 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: 2.72
• LOG S: -4.89
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5