1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-(2-phenylethyl)piperidine

• ChemBase编号: 400394
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-14-17(24-19(20-14)23-2)18(22)21-13-7-6-10-16(21)12-11-15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-13H2,1-2H3
• InChIKey: MTLOHQJCXUUVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-(2-phenylethyl)piperidine
• 别名: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0882554
• LogD (pH = 7.4): 4.0882554
• Log P: 4.0882554
• 摩尔折射率: 96.2311 cm^3
• 极化性: 37.004772 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.61
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5