5-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 536208
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(nc(on1)CN1C(CCN2CCOCC2)CCCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C15H25N5O3/c16-14(21)15-17-13(23-18-15)11-20-5-2-1-3-12(20)4-6-19-7-9-22-10-8-19/h12H,1-11H2,(H2,16,21)
• InChIKey: RDTGJQYSJYCHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.183404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3315725
• LogD (pH = 7.4): -0.4370216
• Log P: 0.005415544
• 摩尔折射率: 87.0543 cm^3
• 极化性: 32.742237 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.71
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6