1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 670542
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H21N3OS/c1-22-15-6-4-13(5-7-15)11-16(21)20-10-2-3-14(12-20)17-18-8-9-19-17/h4-9,14H,2-3,10-12H2,1H3,(H,18,19)
• InChIKey: BYXNKBKNCHHUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 3-(1H-imidazol-2-yl)-1-{[4-(methylthio)phenyl]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5538039
• LogD (pH = 7.4): 2.2670984
• Log P: 2.3098252
• 摩尔折射率: 90.7778 cm^3
• 极化性: 34.986923 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.11
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4