N-(piperidin-3-yl)naphthalene-2-carboxamide hydrochloride

• ChemBase编号: 237238
• 分子式: C16H19ClN2O
• 平均质量: 290.78786
• 单一同位素质量: 290.11859092
• SMILES: C(=O)(c1cc2c(cc1)cccc2)NC1CNCCC1.Cl
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)NC1CCCNC1.Cl
• InChI: InChI=1S/C16H18N2O.ClH/c19-16(18-15-6-3-9-17-11-15)14-8-7-12-4-1-2-5-13(12)10-14;/h1-2,4-5,7-8,10,15,17H,3,6,9,11H2,(H,18,19);1H
• InChIKey: LBNRQRQBOJYNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-3-yl)naphthalene-2-carboxamide hydrochloride
• IUPAC传统名: N-(piperidin-3-yl)naphthalene-2-carboxamide hydrochloride
• 别名: N-(piperidin-3-yl)naphthalene-2-carboxamide hydrochloride

登记号

• MDL号: MFCD22369916
• PubChem SID: 164293148
• PubChem CID: 71755895

理论计算性质

• Acid pKa: 15.098923
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0374825
• LogD (pH = 7.4): 0.042700242
• Log P: 2.1382
• 摩尔折射率: 76.4189 cm^3
• 极化性: 30.72306 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 223 - 225°C
• 疏水性(logP): 2.47

产品相关信息

• 纯度: 95%