3-(piperidin-3-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 592140
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(on1)CNC(=O)c1cc(C2CNCCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C19H20N6O2/c26-19(14-5-1-4-13(10-14)15-6-2-7-20-11-15)23-12-16-24-18(25-27-16)17-21-8-3-9-22-17/h1,3-5,8-10,15,20H,2,6-7,11-12H2,(H,23,26)
• InChIKey: RUZLVDIGOQSLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-3-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-(piperidin-3-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 3-piperidin-3-yl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.493562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.375875
• LogD (pH = 7.4): -0.5338885
• Log P: 1.958862
• 摩尔折射率: 122.2831 cm^3
• 极化性: 37.49923 Å^3
• 极化表面积: 105.83 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: 7
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.87
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5