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

• ChemBase编号: 761009
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C23H33N3O2/c1-3-26-18-15-24-21(26)19-25-16-13-23(14-17-25,22(27)28-4-2)12-8-11-20-9-6-5-7-10-20/h5-7,9-10,15,18H,3-4,8,11-14,16-17,19H2,1-2H3
• InChIKey: BCGMXKJUZYVGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8005717
• LogD (pH = 7.4): 3.9462342
• Log P: 4.04916
• 摩尔折射率: 112.8264 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: 3.93
• LOG S: -4.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7