3-[2-(2-methylphenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 722413
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)ncsc1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1cscn1
• InChI: InChI=1S/C18H22N2OS/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-20(11-15)18(21)17-12-22-13-19-17/h2-3,5,7,12-13,15H,4,6,8-11H2,1H3
• InChIKey: FQLSRGHQBWOKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylphenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2-methylphenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0675826
• LogD (pH = 7.4): 4.067583
• Log P: 4.067583
• 摩尔折射率: 90.718 cm^3
• 极化性: 34.39162 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.77
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4