1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 452243
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O3S/c1-3-17-21-19(23-22-17)28-11-18(25)24-8-4-7-20(2,12-24)10-14-5-6-15-16(9-14)27-13-26-15/h5-6,9H,3-4,7-8,10-13H2,1-2H3,(H,21,22,23)
• InChIKey: YQMDXNIVDABVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-methylpiperidine

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8772805
• LogD (pH = 7.4): 3.8219452
• Log P: 3.8780472
• 摩尔折射率: 109.7254 cm^3
• 极化性: 42.064835 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: 4.12
• LOG S: -5.64
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6