methyl 2-{1-[(3-methylphenyl)carbamoyl]piperidin-4-yl}acetate

• ChemBase编号: 58026
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N1CCC(CC(=O)OC)CC1)Nc1cc(ccc1)C
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C16H22N2O3/c1-12-4-3-5-14(10-12)17-16(20)18-8-6-13(7-9-18)11-15(19)21-2/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,20)
• InChIKey: WYEDTFQRBYAEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(3-methylphenyl)carbamoyl]piperidin-4-yl}acetate
• IUPAC传统名: methyl 2-{1-[(3-methylphenyl)carbamoyl]piperidin-4-yl}acetate
• 别名: Methyl (1-{[(3-methylphenyl)amino]-carbonyl}piperidin-4-yl)acetate

登记号

• MDL号: MFCD13248774
• PubChem SID: 162062789
• PubChem CID: 17609615

理论计算性质

• Acid pKa: 13.430335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2457902
• LogD (pH = 7.4): 2.24579
• Log P: 2.2457902
• 摩尔折射率: 82.1584 cm^3
• 极化性: 31.044199 Å^3
• 极化表面积: 58.64 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