1-ethyl-6-oxo-N-[2-(quinolin-8-yloxy)ethyl]piperidine-3-carboxamide

• ChemBase编号: 511236
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2c3ncccc3ccc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C19H23N3O3/c1-2-22-13-15(8-9-17(22)23)19(24)21-11-12-25-16-7-3-5-14-6-4-10-20-18(14)16/h3-7,10,15H,2,8-9,11-13H2,1H3,(H,21,24)
• InChIKey: UHPQCJBSSRHPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-oxo-N-[2-(quinolin-8-yloxy)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-oxo-N-[2-(quinolin-8-yloxy)ethyl]piperidine-3-carboxamide
• 别名: 1-ethyl-6-oxo-N-[2-(8-quinolinyloxy)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.493532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.041572
• LogD (pH = 7.4): 1.042521
• Log P: 1.042533
• 摩尔折射率: 93.7825 cm^3
• 极化性: 37.724155 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6