ethyl 4-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}piperidine-1-carboxylate

• ChemBase编号: 843276
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(n(C2CCN(C(=O)OCC)CC2)ccn1)c1ccc(SC)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1c1ccc(cc1)SC
• InChI: InChI=1S/C18H23N3O2S/c1-3-23-18(22)20-11-8-15(9-12-20)21-13-10-19-17(21)14-4-6-16(24-2)7-5-14/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3
• InChIKey: YWBXLSKJIYAWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[4-(methylsulfanyl)phenyl]imidazol-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{2-[4-(methylthio)phenyl]-1H-imidazol-1-yl}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3738985
• LogD (pH = 7.4): 2.9405425
• Log P: 2.9612389
• 摩尔折射率: 107.8645 cm^3
• 极化性: 38.19263 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5