N-[(3,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxamide hydrochloride

• ChemBase编号: 37863
• 分子式: C16H25ClN2O
• 平均质量: 296.8355
• 单一同位素质量: 296.16554111
• SMILES: C1CNCCC1(C)C(=O)NCc1ccc(c(c1)C)C.Cl
• Canonical SMILES: O=C(C1(C)CCNCC1)NCc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C16H24N2O.ClH/c1-12-4-5-14(10-13(12)2)11-18-15(19)16(3)6-8-17-9-7-16;/h4-5,10,17H,6-9,11H2,1-3H3,(H,18,19);1H
• InChIKey: OTONKIQAHMMBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxamide hydrochloride
• IUPAC传统名: N-[(3,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxamide hydrochloride
• 别名: N-(3,4-Dimethylbenzyl)-4-methylpiperidine-4-carboxamide hydrochloride

登记号

• MDL号: MFCD12028378
• PubChem SID: 161001170
• PubChem CID: 46737043

理论计算性质

• Acid pKa: 15.994304
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.6206223
• LogD (pH = 7.4): -0.016029987
• Log P: 2.6042957
• 摩尔折射率: 78.9902 cm^3
• 极化性: 30.60374 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false