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

• ChemBase编号: 76291
• 分子式: C15H21Cl2NO2
• 平均质量: 318.23874
• 单一同位素质量: 317.09493428
• SMILES: N1CC(C(=O)OCC)(Cc2ccc(cc2)Cl)CCC1.Cl
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C15H20ClNO2.ClH/c1-2-19-14(18)15(8-3-9-17-11-15)10-12-4-6-13(16)7-5-12;/h4-7,17H,2-3,8-11H2,1H3;1H
• InChIKey: HIWGELPPGDRVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate hydrochloride
• IUPAC传统名: ethyl 3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate hydrochloride
• 别名: 3-(4-chlorobenzyl)piperidine-3-ethylcarboxylate hydrochloride

登记号

• MDL号: MFCD03840057
• PubChem SID: 162041197
• PubChem CID: 17998829

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.17723526
• LogD (pH = 7.4): 1.5292966
• Log P: 3.2772732
• 摩尔折射率: 76.4408 cm^3
• 极化性: 30.326286 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true