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

• ChemBase编号: 402098
• 分子式: C21H26N2O4S2
• 平均质量: 434.57214
• 单一同位素质量: 434.13339932
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(n1)SC)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O4S2/c1-4-27-19(25)21(12-15-7-5-8-16(11-15)26-2)9-6-10-23(14-21)18(24)17-13-29-20(22-17)28-3/h5,7-8,11,13H,4,6,9-10,12,14H2,1-3H3
• InChIKey: OTCPRJTTZKJAST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3367844
• LogD (pH = 7.4): 4.3367844
• Log P: 4.3367844
• 摩尔折射率: 115.4042 cm^3
• 极化性: 44.631363 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: 4.05
• LOG S: -3.96
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4