1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 393685
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O2/c21-16-6-3-13(4-7-16)10-17-24-20(28-25-17)14-5-8-18(23-11-14)26-9-1-2-15(12-26)19(22)27/h3-8,11,15H,1-2,9-10,12H2,(H2,22,27)
• InChIKey: VXMAXKHEKLACGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidine-3-carboxamide
• 别名: 1-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.76491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2338946
• LogD (pH = 7.4): 3.3159492
• Log P: 3.3171077
• 摩尔折射率: 113.9737 cm^3
• 极化性: 38.536377 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.62
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5