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

• ChemBase编号: 457320
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C23H33N3O2/c1-3-26-17-15-24-21(26)18-25-16-9-14-23(19-25,22(27)28-4-2)13-8-12-20-10-6-5-7-11-20/h5-7,10-11,15,17H,3-4,8-9,12-14,16,18-19H2,1-2H3
• InChIKey: BOGOELHBVSOXCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2980895
• LogD (pH = 7.4): 3.8439775
• Log P: 4.2050676
• 摩尔折射率: 112.6724 cm^3
• 极化性: 43.926666 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7