2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 728993
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H25N3OS/c1-15-20-11-14-21(15)13-10-16-7-5-6-12-22(16)19(23)17-8-3-4-9-18(17)24-2/h3-4,8-9,11,14,16H,5-7,10,12-13H2,1-2H3
• InChIKey: CYRCRNVBGXEFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[2-(methylthio)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8866699
• LogD (pH = 7.4): 2.6545956
• Log P: 2.89954
• 摩尔折射率: 100.7475 cm^3
• 极化性: 38.38254 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5