1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 543024
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(n[nH]c1)SCC(=O)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C18H24N4O2S/c1-24-16-8-6-14(7-9-16)4-5-15-3-2-10-22(11-15)17(23)12-25-18-19-13-20-21-18/h6-9,13,15H,2-5,10-12H2,1H3,(H,19,20,21)
• InChIKey: QBKCLJVDCRTRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-1-[(1H-1,2,4-triazol-3-ylthio)acetyl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.68

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.06186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7854578
• LogD (pH = 7.4): 2.7764142
• Log P: 2.7855814
• 摩尔折射率: 101.846 cm^3
• 极化性: 38.43223 Å^3
• 极化表面积: 71.11 Å^2