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

• ChemBase编号: 433950
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: n1c(occ1CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H28N4O4/c27-20-7-6-18(15-26(20)9-8-25-10-12-29-13-11-25)21(28)23-14-19-16-30-22(24-19)17-4-2-1-3-5-17/h1-5,16,18H,6-15H2,(H,23,28)
• InChIKey: XWBCRAXLMLAKRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9756365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4230844
• LogD (pH = 7.4): 0.4221236
• Log P: 0.45677158
• 摩尔折射率: 121.5554 cm^3
• 极化性: 43.716633 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 0.77
• LOG S: -1.61
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7