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

• ChemBase编号: 336465
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-3-25-16-14-23-20(25)17-24-15-8-12-22(18-24,21(26)27-4-2)13-11-19-9-6-5-7-10-19/h5-7,9-10,14,16H,3-4,8,11-13,15,17-18H2,1-2H3
• InChIKey: XYINBBSKEDRJIS-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-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethylimidazol-2-yl)methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8660951
• LogD (pH = 7.4): 3.4068375
• Log P: 3.7604988
• 摩尔折射率: 108.0714 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: 4.19
• LOG S: -3.99
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6