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

• ChemBase编号: 645025
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)COC)CC(C(=O)NCCOc2c3ncccc3ccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C20H25N3O4/c1-26-14-18(24)23-11-4-7-16(13-23)20(25)22-10-12-27-17-8-2-5-15-6-3-9-21-19(15)17/h2-3,5-6,8-9,16H,4,7,10-14H2,1H3,(H,22,25)
• InChIKey: JIOJXSFZOATOOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.46

JChem

• 摩尔折射率: 100.133 cm^3
• 极化性: 40.260864 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.4481325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68943703
• LogD (pH = 7.4): 0.69038594
• Log P: 0.6903981