1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 538212
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(n[nH]c1)SCC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C17H22N4O2S/c1-13-4-6-15(7-5-13)23-10-14-3-2-8-21(9-14)16(22)11-24-17-18-12-19-20-17/h4-7,12,14H,2-3,8-11H2,1H3,(H,18,19,20)
• InChIKey: FUHWZVAMQMXXGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.06186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.372639
• LogD (pH = 7.4): 2.3635952
• Log P: 2.3727624
• 摩尔折射率: 97.2168 cm^3
• 极化性: 36.595158 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.63
• LOG S: -3.97
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6