ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate

• ChemBase编号: 5037
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: Cc1ccnc(c1)NC1CCN(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nccc(c1)C
• InChI: InChI=1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)
• InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate
• 别名: ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

登记号

• PubChem SID: 160968469; 99443859
• PubChem CID: 11149707

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21518007
• LogD (pH = 7.4): 1.2826334
• Log P: 1.56603
• 摩尔折射率: 75.5441 cm^3
• 极化性: 28.246164 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

DrugBank - DB07388

Drug information: experimental