ethyl 1-[(1-benzylpiperidin-4-yl)methyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 334080
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ccn1)CC1CCN(Cc2ccccc2)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-24-19(23)18-20-10-13-22(18)15-17-8-11-21(12-9-17)14-16-6-4-3-5-7-16/h3-7,10,13,17H,2,8-9,11-12,14-15H2,1H3
• InChIKey: JAKTZGAXKJGOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-benzylpiperidin-4-yl)methyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[(1-benzylpiperidin-4-yl)methyl]imidazole-2-carboxylate
• 别名: ethyl 1-[(1-benzylpiperidin-4-yl)methyl]-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44291133
• LogD (pH = 7.4): 1.0746896
• Log P: 2.8281617
• 摩尔折射率: 95.0423 cm^3
• 极化性: 36.617676 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.94
• LOG S: -3.09
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7