1-[3-(morpholin-4-yl)propyl]-N-(1,2-oxazol-3-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 351561
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)CCC(C(=O)NCc2nocc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccon1
• InChI: InChI=1S/C17H26N4O4/c22-16-3-2-14(17(23)18-12-15-4-9-25-19-15)13-21(16)6-1-5-20-7-10-24-11-8-20/h4,9,14H,1-3,5-8,10-13H2,(H,18,23)
• InChIKey: WKEDSGXSTBZJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-N-(1,2-oxazol-3-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-N-(1,2-oxazol-3-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.605474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4995165
• LogD (pH = 7.4): -1.2048247
• Log P: -1.085385
• 摩尔折射率: 92.0518 cm^3
• 极化性: 35.34955 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: -1.81
• LOG S: -1.52
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7