4-[(methylamino)methyl]-N-phenylpiperidine-1-carboxamide hydrochloride

• ChemBase编号: 244746
• 分子式: C14H22ClN3O
• 平均质量: 283.79698
• 单一同位素质量: 283.14514002
• SMILES: C(=O)(N1CCC(CC1)CNC)Nc1ccccc1.Cl
• Canonical SMILES: CNCC1CCN(CC1)C(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C14H21N3O.ClH/c1-15-11-12-7-9-17(10-8-12)14(18)16-13-5-3-2-4-6-13;/h2-6,12,15H,7-11H2,1H3,(H,16,18);1H
• InChIKey: PAQSWQYLIZSERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(methylamino)methyl]-N-phenylpiperidine-1-carboxamide hydrochloride
• IUPAC传统名: 4-[(methylamino)methyl]-N-phenylpiperidine-1-carboxamide hydrochloride
• 别名: 4-[(methylamino)methyl]-N-phenylpiperidine-1-carboxamide hydrochloride

登记号

• MDL号: MFCD22741238
• PubChem SID: 164300656
• PubChem CID: 71757575

理论计算性质

• Acid pKa: 13.425109
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.8026444
• LogD (pH = 7.4): -1.3511004
• Log P: 1.4291217
• 摩尔折射率: 74.3655 cm^3
• 极化性: 28.190794 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 159 - 161°C
• 疏水性(logP): 0.628

产品相关信息

• 纯度: 95%