4,6-dimethyl-5-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-2H-pyran-2-one

• ChemBase编号: 344616
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C18H24N4O3S/c1-11-9-15(23)25-12(2)16(11)17(24)22-7-5-13(6-8-22)10-14-19-20-18(26-4)21(14)3/h9,13H,5-8,10H2,1-4H3
• InChIKey: BNKXWRRUWSMAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-2H-pyran-2-one
• IUPAC传统名: 4,6-dimethyl-5-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)pyran-2-one
• 别名: 4,6-dimethyl-5-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3051598
• LogD (pH = 7.4): 1.3055054
• Log P: 1.3055098
• 摩尔折射率: 104.9233 cm^3
• 极化性: 38.714256 Å^3
• 极化表面积: 77.32 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: 0.15
• LOG S: -3.38
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4