ethyl 4-[2-(6-methylquinolin-5-yl)-1H-imidazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 788708
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(C2CCN(C(=O)OCC)CC2)ccn1)c1c2c(nccc2)ccc1C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1c1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H24N4O2/c1-3-27-21(26)24-12-8-16(9-13-24)25-14-11-23-20(25)19-15(2)6-7-18-17(19)5-4-10-22-18/h4-7,10-11,14,16H,3,8-9,12-13H2,1-2H3
• InChIKey: ZMDFDQALVIEJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(6-methylquinolin-5-yl)-1H-imidazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(6-methylquinolin-5-yl)imidazol-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(6-methylquinolin-5-yl)-1H-imidazol-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4620214
• LogD (pH = 7.4): 2.9882643
• Log P: 3.0040977
• 摩尔折射率: 114.0681 cm^3
• 极化性: 41.704338 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.96
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4