1-[(4,5-dimethylfuran-2-yl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 468159
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2oc(c(c2)C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C17H26N4OS/c1-12-9-15(22-13(12)2)11-21-7-5-14(6-8-21)10-16-18-19-17(23-4)20(16)3/h9,14H,5-8,10-11H2,1-4H3
• InChIKey: NBBGJSCAJOTWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-[(4,5-dimethyl-2-furyl)methyl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24076684
• LogD (pH = 7.4): 1.4865042
• Log P: 2.726462
• 摩尔折射率: 98.2944 cm^3
• 极化性: 36.531548 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.46
• LOG S: -2.73
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5