ethyl 1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 523422
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(c(nc(cc1)c1ccccc1)N1CCOCC1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1ccc(nc1N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H29N3O4/c1-2-31-24(29)19-9-6-12-27(17-19)23(28)20-10-11-21(18-7-4-3-5-8-18)25-22(20)26-13-15-30-16-14-26/h3-5,7-8,10-11,19H,2,6,9,12-17H2,1H3
• InChIKey: WQSKNYVJGZMUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(4-morpholinyl)-6-phenyl-3-pyridinyl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2574613
• LogD (pH = 7.4): 3.3017666
• Log P: 3.3023624
• 摩尔折射率: 119.0993 cm^3
• 极化性: 46.448425 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.09
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4