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

• ChemBase编号: 628684
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(n[nH]c1)SCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C16H20N4O2S/c1-12-3-2-4-14(9-12)22-13-5-7-20(8-6-13)15(21)10-23-16-17-11-18-19-16/h2-4,9,11,13H,5-8,10H2,1H3,(H,17,18,19)
• InChIKey: IODNGAXXDORJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 4-(3-methylphenoxy)-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): 1.8704815
• LogD (pH = 7.4): 1.8614379
• Log P: 1.8706049
• 摩尔折射率: 92.4976 cm^3
• 极化性: 34.75858 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.84
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5