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

• ChemBase编号: 790852
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nccn1CC)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-3-25-17-14-23-20(25)18-24-15-12-22(13-16-24,21(26)27-4-2)11-10-19-8-6-5-7-9-19/h5-9,14,17H,3-4,10-13,15-16,18H2,1-2H3
• InChIKey: GRYHGCRMNCDRGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3385773
• LogD (pH = 7.4): 3.4976954
• Log P: 3.6045914
• 摩尔折射率: 108.2254 cm^3
• 极化性: 42.159695 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6