ethyl 4-({2-[(pyridin-3-yl)amino]ethyl}amino)piperidine-1-carboxylate

• ChemBase编号: 541738
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)OCC)CCC(CC1)NCCNc1cnccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCNc1cccnc1
• InChI: InChI=1S/C15H24N4O2/c1-2-21-15(20)19-10-5-13(6-11-19)17-8-9-18-14-4-3-7-16-12-14/h3-4,7,12-13,17-18H,2,5-6,8-11H2,1H3
• InChIKey: SFTRAAVGSRQBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({2-[(pyridin-3-yl)amino]ethyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(pyridin-3-ylamino)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(pyridin-3-ylamino)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3481607
• LogD (pH = 7.4): -2.136406
• Log P: 0.09374765
• 摩尔折射率: 82.9138 cm^3
• 极化性: 31.690226 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -1.66
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7