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

• ChemBase编号: 786767
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-3-24-14-12-22-19(24)16-23-13-8-11-21(17-23,20(25)26-4-2)15-18-9-6-5-7-10-18/h5-7,9-10,12,14H,3-4,8,11,13,15-17H2,1-2H3
• InChIKey: TXAVDMMOIRSBPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3482817
• LogD (pH = 7.4): 2.9184144
• Log P: 3.3159301
• 摩尔折射率: 103.4704 cm^3
• 极化性: 40.316307 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.81
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5