4-(benzyloxy)piperidine hydrate hydrochloride

• ChemBase编号: 310224
• 分子式: C12H20ClNO2
• 平均质量: 245.7457
• 单一同位素质量: 245.11825657
• SMILES: N1CCC(OCc2ccccc2)CC1.Cl.O
• Canonical SMILES: N1CCC(CC1)OCc1ccccc1.O.Cl
• InChI: InChI=1S/C12H17NO.ClH.H2O/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12;;/h1-5,12-13H,6-10H2;1H;1H2
• InChIKey: SRWIPKLMGJXMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)piperidine hydrate hydrochloride
• IUPAC传统名: 4-(benzyloxy)piperidine hydrate hydrochloride
• 别名: 4-(benzyloxy)piperidine hydrochloride hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7271531
• LogD (pH = 7.4): -1.03873
• Log P: 1.4927807
• 摩尔折射率: 57.7815 cm^3
• 极化性: 22.882162 Å^3
• 极化表面积: 21.26 Å^2