3-[2-(2-methylphenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 485075
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: c1(N2CC(CCc3c(C)cccc3)CCC2)nccs1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)c1nccs1
• InChI: InChI=1S/C17H22N2S/c1-14-5-2-3-7-16(14)9-8-15-6-4-11-19(13-15)17-18-10-12-20-17/h2-3,5,7,10,12,15H,4,6,8-9,11,13H2,1H3
• InChIKey: RUVZNZHPTGRQON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.174241
• LogD (pH = 7.4): 5.1760116
• Log P: 5.176034
• 摩尔折射率: 86.1201 cm^3
• 极化性: 32.680923 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.91
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4