4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 335527
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27N3OS/c1-26-19-8-3-2-7-18(19)21(25)23-12-9-17(10-13-23)20-22-11-14-24(20)15-16-5-4-6-16/h2-3,7-8,11,14,16-17H,4-6,9-10,12-13,15H2,1H3
• InChIKey: SYTYSSSPKZGAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-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): 2.942222
• LogD (pH = 7.4): 3.5920568
• Log P: 3.6225743
• 摩尔折射率: 108.3201 cm^3
• 极化性: 41.33338 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: 2.73
• LOG S: -4.23
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5