5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-2-one

• ChemBase编号: 834025
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1c([nH]nc1)SCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCSc1ncn[nH]1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3S/c1-18(9-13-2-3-14-15(8-13)25-12-24-14)5-4-16(23)22(10-18)6-7-26-17-19-11-20-21-17/h2-3,8,11H,4-7,9-10,12H2,1H3,(H,19,20,21)
• InChIKey: OFLMASUGSHMGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 7.40746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5001588
• LogD (pH = 7.4): 2.2183797
• Log P: 2.505382
• 摩尔折射率: 100.4741 cm^3
• 极化性: 38.470528 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.55
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6