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

• ChemBase编号: 714304
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2noc(c2)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-8-12(18-22-10)14(21)20-6-4-11(5-7-20)9-13-16-17-15(23-3)19(13)2/h8,11H,4-7,9H2,1-3H3
• InChIKey: CUFKMWSYPBOYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-[(5-methylisoxazol-3-yl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.259437
• LogD (pH = 7.4): 1.2597808
• Log P: 1.2597852
• 摩尔折射率: 92.2614 cm^3
• 极化性: 33.439205 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.73
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4