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

• ChemBase编号: 859938
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(nc(sc1)C)C(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(n1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O3S/c1-4-26-20(25)21(12-17-9-6-5-8-15(17)2)10-7-11-23(14-21)19(24)18-13-27-16(3)22-18/h5-6,8-9,13H,4,7,10-12,14H2,1-3H3
• InChIKey: NWPIVTVVQJDTFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8184714
• LogD (pH = 7.4): 3.8184745
• Log P: 3.8184745
• 摩尔折射率: 106.1907 cm^3
• 极化性: 40.696342 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.72
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4