ethyl 1-{3-[4-(methylsulfanyl)phenyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl}piperidine-3-carboxylate

• ChemBase编号: 753045
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(C(=O)OCC)CCC2)cc(c1)c1ccc(SC)cc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(cc1)SC
• InChI: InChI=1S/C23H25N5O3S/c1-3-31-23(30)17-5-4-10-27(14-17)22(29)19-11-18(16-6-8-21(32-2)9-7-16)12-20(13-19)28-15-24-25-26-28/h6-9,11-13,15,17H,3-5,10,14H2,1-2H3
• InChIKey: MSTADCLMXNSGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[4-(methylsulfanyl)phenyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{3-[4-(methylsulfanyl)phenyl]-5-(1,2,3,4-tetrazol-1-yl)benzoyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[4'-(methylthio)-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.315825
• LogD (pH = 7.4): 3.3158252
• Log P: 3.3158252
• 摩尔折射率: 127.5054 cm^3
• 极化性: 49.084824 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.38
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4