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

• ChemBase编号: 782081
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1CN(C(=O)c1cc(C2CNCCC2)ccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-26(14-19-24-20(25-28-19)15-7-10-22-11-8-15)21(27)17-5-2-4-16(12-17)18-6-3-9-23-13-18/h2,4-5,7-8,10-12,18,23H,3,6,9,13-14H2,1H3
• InChIKey: IBFSFLUMQGEIAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1473598
• LogD (pH = 7.4): -0.3038051
• Log P: 2.1878269
• 摩尔折射率: 118.0837 cm^3
• 极化性: 40.854332 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.41
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5