ethyl 4-[(4-chlorophenyl)methyl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 510447
• 分子式: C21H25ClN2O3S
• 平均质量: 420.9528
• 单一同位素质量: 420.12744135
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)c(nc(s1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1sc(nc1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN2O3S/c1-4-27-20(26)21(13-16-5-7-17(22)8-6-16)9-11-24(12-10-21)19(25)18-14(2)23-15(3)28-18/h5-8H,4,9-13H2,1-3H3
• InChIKey: IHVKNGIGSIIJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.63106
• LogD (pH = 7.4): 3.6311486
• Log P: 3.6311495
• 摩尔折射率: 110.8559 cm^3
• 极化性: 42.594444 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: 3.71
• LOG S: -4.89
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4