N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 667928
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cc(no2)c2ccccc2)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C23H30N4O4/c1-25(17-20-15-21(24-31-20)18-5-3-2-4-6-18)23(29)19-7-8-22(28)27(16-19)10-9-26-11-13-30-14-12-26/h2-6,15,19H,7-14,16-17H2,1H3
• InChIKey: ROFCFJIHGZRUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07008081
• LogD (pH = 7.4): 0.91528845
• Log P: 0.94993633
• 摩尔折射率: 117.247 cm^3
• 极化性: 46.22275 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -0.74
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 7