ethyl 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 852790
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: c1(nc(sc1)C)C(=O)N1CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(n1)C)CCOc1ccccc1
• InChI: InChI=1S/C21H26N2O4S/c1-3-26-20(25)21(11-13-27-17-8-5-4-6-9-17)10-7-12-23(15-21)19(24)18-14-28-16(2)22-18/h4-6,8-9,14H,3,7,10-13,15H2,1-2H3
• InChIKey: ZGFIMXBGAFEURV-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-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0687191
• LogD (pH = 7.4): 3.068722
• Log P: 3.0687222
• 摩尔折射率: 107.2431 cm^3
• 极化性: 41.474785 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -2.88
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6