4-[(methylsulfanyl)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 570825
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C16H20N4OS/c1-22-10-12-6-8-20(9-7-12)16(21)14-5-3-2-4-13(14)15-17-11-18-19-15/h2-5,11-12H,6-10H2,1H3,(H,17,18,19)
• InChIKey: YHXJOHGMLYNZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(methylsulfanyl)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 4-[(methylsulfanyl)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 4-[(methylthio)methyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.823865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5649188
• LogD (pH = 7.4): 2.549398
• Log P: 2.56516
• 摩尔折射率: 102.4243 cm^3
• 极化性: 34.58599 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4