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

• ChemBase编号: 404794
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2n(ccn2)CC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-4-25-14-12-23-20(25)16-24-13-8-11-22(17-24,21(26)27-5-2)15-19-10-7-6-9-18(19)3/h6-7,9-10,12,14H,4-5,8,11,13,15-17H2,1-3H3
• InChIKey: CAEIUDTZTYWMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8821461
• LogD (pH = 7.4): 3.4445956
• Log P: 3.8293514
• 摩尔折射率: 108.5116 cm^3
• 极化性: 42.08153 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: 4.26
• LOG S: -3.82
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5