ethyl 3-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate hydrochloride

• ChemBase编号: 76290
• 分子式: C16H24ClNO3
• 平均质量: 313.81966
• 单一同位素质量: 313.14447131
• SMILES: N1CC(C(=O)OCC)(Cc2ccc(cc2)OC)CCC1.Cl
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-3-20-15(18)16(9-4-10-17-12-16)11-13-5-7-14(19-2)8-6-13;/h5-8,17H,3-4,9-12H2,1-2H3;1H
• InChIKey: ZLFZZTHMDUSMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate hydrochloride
• IUPAC传统名: ethyl 3-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate hydrochloride
• 别名: 3-(Ethoxycarbonyl)-3-(4-methoxybenzyl)piperidine hydrochloride; 4-{[3-(Ethoxycarbonyl)piperidin-3-yl]methyl}anisole hydrochloride; Ethyl 3-(4-methoxybenzyl)piperidine-3-carboxylate hydrochloride

登记号

• CAS号: 176524-06-4
• MDL号: MFCD03840056
• PubChem SID: 162041196
• PubChem CID: 17998828

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5899448
• LogD (pH = 7.4): 0.74863416
• Log P: 2.5155573
• 摩尔折射率: 78.0992 cm^3
• 极化性: 30.979229 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold