ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 339018
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-3-25-12-10-23-19(25)15-24-11-6-9-21(16-24,20(26)27-4-2)14-17-7-5-8-18(22)13-17/h5,7-8,10,12-13H,3-4,6,9,11,14-16H2,1-2H3
• InChIKey: COQBRWUTTGMTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0593169
• LogD (pH = 7.4): 3.5856092
• Log P: 3.9199748
• 摩尔折射率: 108.2752 cm^3
• 极化性: 42.17846 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: 4.52
• LOG S: -3.59
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5