2-ethoxy-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 861722
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)COCC)CC1)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C14H24N4O2S/c1-4-20-10-13(19)18-7-5-11(6-8-18)9-12-15-16-14(21-3)17(12)2/h11H,4-10H2,1-3H3
• InChIKey: RMPVVHMGTWFVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-ethoxy-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-(ethoxyacetyl)-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.824368
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6379919
• LogD (pH = 7.4): 0.63833576
• Log P: 0.6383401
• 摩尔折射率: 86.5732 cm^3
• 极化性: 32.48035 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.003
• LOG S: -2.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6