ethyl 1-(1H-imidazol-4-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 595315
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(c[nH]c1)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H29N3O2/c1-2-26-20(25)21(10-6-9-18-7-4-3-5-8-18)11-13-24(14-12-21)16-19-15-22-17-23-19/h3-5,7-8,15,17H,2,6,9-14,16H2,1H3,(H,22,23)
• InChIKey: HHCYJCNPYMWEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(3-phenylpropyl)-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): 2.0419316
• LogD (pH = 7.4): 3.3065686
• Log P: 3.4769814
• 摩尔折射率: 103.3319 cm^3
• 极化性: 40.321365 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.68
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7