3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 486763
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: n1c(onc1CN1CCOCC1)C1CN(C(=O)N)CCC1
• Canonical SMILES: NC(=O)N1CCCC(C1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C13H21N5O3/c14-13(19)18-3-1-2-10(8-18)12-15-11(16-21-12)9-17-4-6-20-7-5-17/h10H,1-9H2,(H2,14,19)
• InChIKey: UKPLTMONVGNWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• 别名: 3-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.796184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28984088
• LogD (pH = 7.4): -0.27605695
• Log P: -0.27587834
• 摩尔折射率: 76.7629 cm^3
• 极化性: 28.908285 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.39
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 3