2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 567633
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(CC(=O)N2CCC(Oc3cc(ccc3)C)CC2)sc(nc1C)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H24N2O2S/c1-13-5-4-6-17(11-13)23-16-7-9-21(10-8-16)19(22)12-18-14(2)20-15(3)24-18/h4-6,11,16H,7-10,12H2,1-3H3
• InChIKey: ASPZFVMXRCILKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.460823
• LogD (pH = 7.4): 2.4626796
• Log P: 2.4627032
• 摩尔折射率: 96.0313 cm^3
• 极化性: 37.02953 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4