N-methyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide hydrochloride

• ChemBase编号: 62194
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: C1(C(=O)NC)(Cc2cc(no2)c2ccc(cc2)C)CNCCC1.Cl
• Canonical SMILES: CNC(=O)C1(CCCNC1)Cc1onc(c1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C18H23N3O2.ClH/c1-13-4-6-14(7-5-13)16-10-15(23-21-16)11-18(17(22)19-2)8-3-9-20-12-18;/h4-7,10,20H,3,8-9,11-12H2,1-2H3,(H,19,22);1H
• InChIKey: QMZHPJNMAVQFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide hydrochloride
• IUPAC传统名: N-methyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide hydrochloride
• 别名: 3-(3-p-Tolyl-isoxazol-5-ylmethyl)-piperidine-3-carboxylic acid methylamide hydrochloride

登记号

• MDL号: MFCD16621957
• PubChem SID: 162027933
• PubChem CID: 71298578

理论计算性质

• Acid pKa: 15.518808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8735804
• LogD (pH = 7.4): 0.37638474
• Log P: 2.262396
• 摩尔折射率: 90.1161 cm^3
• 极化性: 35.767616 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 4
• 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