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

• ChemBase编号: 536883
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2nc([nH]c2)C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c[nH]c(n1)C)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O2/c1-4-26-20(25)21(12-18-9-6-5-8-16(18)2)10-7-11-24(15-21)14-19-13-22-17(3)23-19/h5-6,8-9,13H,4,7,10-12,14-15H2,1-3H3,(H,22,23)
• InChIKey: JITFOCCUZDAUPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.111334
• LogD (pH = 7.4): 2.7400749
• Log P: 3.3802376
• 摩尔折射率: 103.4578 cm^3
• 极化性: 40.2414 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: 3.98
• LOG S: -3.49
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5