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

• ChemBase编号: 681486
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(c(nc(cc1)c1ccccc1)N1CCOCC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(nc1N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O4/c1-2-31-23(29)27-12-10-26(11-13-27)22(28)19-8-9-20(18-6-4-3-5-7-18)24-21(19)25-14-16-30-17-15-25/h3-9H,2,10-17H2,1H3
• InChIKey: FMODGQJGFMPSRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5758953
• LogD (pH = 7.4): 2.62016
• Log P: 2.6207554
• 摩尔折射率: 118.0472 cm^3
• 极化性: 45.747486 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.94
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 3