ethyl 4-benzyl-1-(1H-imidazol-4-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 552462
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c[nH]cn1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-24-18(23)19(12-16-6-4-3-5-7-16)8-10-22(11-9-19)14-17-13-20-15-21-17/h3-7,13,15H,2,8-12,14H2,1H3,(H,20,21)
• InChIKey: MZYFHFPFMSVFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-(1H-imidazol-4-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-(1H-imidazol-4-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-(1H-imidazol-4-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.908646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1499754
• LogD (pH = 7.4): 2.416601
• Log P: 2.5878441
• 摩尔折射率: 94.1299 cm^3
• 极化性: 36.711777 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5