3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 857228
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H27N3OS/c1-26-19-10-3-2-9-18(19)21(25)24-12-5-8-17(15-24)20-22-11-13-23(20)14-16-6-4-7-16/h2-3,9-11,13,16-17H,4-8,12,14-15H2,1H3
• InChIKey: DLRNCESRNNOYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: 3-[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): 3.1118445
• LogD (pH = 7.4): 3.7496984
• Log P: 3.7784817
• 摩尔折射率: 108.1661 cm^3
• 极化性: 41.333286 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: 2.77
• LOG S: -4.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5