ethyl 3-benzyl-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 405343
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(C(=O)OCC)(CN(Cc2ncc[nH]2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ncc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-24-18(23)19(13-16-7-4-3-5-8-16)9-6-12-22(15-19)14-17-20-10-11-21-17/h3-5,7-8,10-11H,2,6,9,12-15H2,1H3,(H,20,21)
• InChIKey: VXIMPBFCGCKIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-(1H-imidazol-2-ylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.618479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0359633
• LogD (pH = 7.4): 2.463548
• Log P: 2.735446
• 摩尔折射率: 93.8251 cm^3
• 极化性: 36.712566 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: 3.26
• LOG S: -2.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5