ethyl 4-[(4-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 669258
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nccn1CC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-3-25-14-11-23-19(25)16-24-12-9-21(10-13-24,20(26)27-4-2)15-17-5-7-18(22)8-6-17/h5-8,11,14H,3-4,9-10,12-13,15-16H2,1-2H3
• InChIKey: MXOCSLRZRATQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.526034
• LogD (pH = 7.4): 3.6635246
• Log P: 3.7640674
• 摩尔折射率: 108.4292 cm^3
• 极化性: 42.178055 Å^3
• 极化表面积: 47.36 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: 3.73
• LOG S: -3.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5