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

• ChemBase编号: 4957
• 分子式: C13H18ClN3O2
• 平均质量: 283.75392
• 单一同位素质量: 283.10875451
• SMILES: Clc1ccnc(c1)NC1CCN(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nccc(c1)Cl
• InChI: InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)
• InChIKey: YQEYLCGMINXDBN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968389; 99443777
• PubChem CID: 24894151

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.390639
• LogD (pH = 7.4): 1.6519262
• Log P: 1.6566533
• 摩尔折射率: 75.3077 cm^3
• 极化性: 28.397425 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

ALOGPS 2.1

• Log P: 2.89
• LOG S: -3.32
• 溶解度: 1.37e-01 g/l

详细说明

DrugBank - DB07306

Drug information: experimental