1-phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 75196
• 分子式: C14H20ClNO
• 平均质量: 253.7677
• 单一同位素质量: 253.12334195
• SMILES: N1(CCC(=O)c2ccccc2)CCCCC1.Cl
• Canonical SMILES: O=C(c1ccccc1)CCN1CCCCC1.Cl
• InChI: InChI=1S/C14H19NO.ClH/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15;/h1,3-4,7-8H,2,5-6,9-12H2;1H
• InChIKey: XIROGEVVNHGHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: 1-phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride
• 别名: 1-Phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride; 1-(3-Oxo-3-phenylpropyl)piperidine hydrochloride

登记号

• MDL号: MFCD00035385
• PubChem SID: 162040114
• PubChem CID: 70171

理论计算性质

• Acid pKa: 15.708169
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3247719
• LogD (pH = 7.4): 1.4340657
• Log P: 2.5097706
• 摩尔折射率: 66.7312 cm^3
• 极化性: 25.931831 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true