ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 565649
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCn1ccnc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H28ClN3O3/c1-3-29-21(28)22(16-18-6-4-5-7-19(18)23)9-13-26(14-10-22)20(27)8-12-25-15-11-24-17(25)2/h4-7,11,15H,3,8-10,12-14,16H2,1-2H3
• InChIKey: JAMJYNNOJRZOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(2-methylimidazol-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8586965
• LogD (pH = 7.4): 2.6274521
• Log P: 2.8711665
• 摩尔折射率: 112.6512 cm^3
• 极化性: 43.73144 Å^3
• 极化表面积: 64.43 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: 2.81
• LOG S: -3.76
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6