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

• ChemBase编号: 863735
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C2CN(C(=O)Cc3cc(SC)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H23N3OS/c1-20-10-8-19-18(20)15-6-4-9-21(13-15)17(22)12-14-5-3-7-16(11-14)23-2/h3,5,7-8,10-11,15H,4,6,9,12-13H2,1-2H3
• InChIKey: UKFNTEPPKSUHBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8511171
• LogD (pH = 7.4): 2.5027165
• Log P: 2.5335011
• 摩尔折射率: 95.6745 cm^3
• 极化性: 36.74805 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.12
• LOG S: -3.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4