1-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 733984
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C19H24N2O2S/c1-13-6-8-17(9-7-13)23-12-16-5-4-10-21(11-16)19(22)18-14(2)20-15(3)24-18/h6-9,16H,4-5,10-12H2,1-3H3
• InChIKey: RKQYUSBAMGQIJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9846058
• LogD (pH = 7.4): 2.9846942
• Log P: 2.9846954
• 摩尔折射率: 96.6991 cm^3
• 极化性: 36.83404 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: 2.77
• LOG S: -4.08
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4