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

• ChemBase编号: 346748
• 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)N1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1ccc(nc1N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H29N3O4/c1-2-31-24(29)21-10-6-7-13-27(21)23(28)19-11-12-20(18-8-4-3-5-9-18)25-22(19)26-14-16-30-17-15-26/h3-5,8-9,11-12,21H,2,6-7,10,13-17H2,1H3
• InChIKey: QLMKWYHTOSOCDS-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-2-carboxylate
• IUPAC传统名: ethyl 1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[2-(4-morpholinyl)-6-phenyl-3-pyridinyl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5691032
• LogD (pH = 7.4): 3.6130593
• Log P: 3.61365
• 摩尔折射率: 118.8433 cm^3
• 极化性: 46.44835 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: 4.3
• LOG S: -5.15
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4