ethyl 4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamido]piperidine-1-carboxylate

• ChemBase编号: 550098
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c1-2-27-19(25)23-8-5-16(6-9-23)21-18(24)17(15-4-3-7-20-14-15)22-10-12-26-13-11-22/h3-4,7,14,16-17H,2,5-6,8-13H2,1H3,(H,21,24)
• InChIKey: OXHUZZDZRAZHLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.987232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29901767
• LogD (pH = 7.4): -0.18668674
• Log P: -0.1850577
• 摩尔折射率: 100.1616 cm^3
• 极化性: 39.119038 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.84
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6