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

• ChemBase编号: 581052
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)C2CN(C(=O)Cc3cc(SC)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H23N3O2S/c1-21-10-8-20-19(21)18(24)15-6-4-9-22(13-15)17(23)12-14-5-3-7-16(11-14)25-2/h3,5,7-8,10-11,15H,4,6,9,12-13H2,1-2H3
• InChIKey: BTPVEOHXDVYTIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.694107
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3294377
• LogD (pH = 7.4): 2.3454206
• Log P: 2.3456287
• 摩尔折射率: 101.1138 cm^3
• 极化性: 38.655933 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5