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

• ChemBase编号: 492641
• 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)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1csc(n1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O4S/c1-4-27-20(25)21(13-16-5-7-17(26-3)8-6-16)9-11-23(12-10-21)19(24)18-14-28-15(2)22-18/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: NVKABPVWYPQOPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9914715
• LogD (pH = 7.4): 2.9914744
• Log P: 2.9914744
• 摩尔折射率: 107.7667 cm^3
• 极化性: 41.472137 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.58
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4