3-(1-methyl-1H-imidazole-2-carbonyl)-1-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 567617
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(C(=O)C2CN(C(=O)c3c(SC)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H21N3O2S/c1-20-11-9-19-17(20)16(22)13-6-5-10-21(12-13)18(23)14-7-3-4-8-15(14)24-2/h3-4,7-9,11,13H,5-6,10,12H2,1-2H3
• InChIKey: YEUDPFSEGPHWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[2-(methylthio)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.689788
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3492723
• LogD (pH = 7.4): 2.365255
• Log P: 2.3654635
• 摩尔折射率: 97.0624 cm^3
• 极化性: 36.607697 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4