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

• ChemBase编号: 403279
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1c(noc1C)CN1CCN(Cc2cc(C(=O)Nc3cnccc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-16-23-20(25-29-16)15-27-10-8-26(9-11-27)14-17-4-2-5-18(12-17)21(28)24-19-6-3-7-22-13-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,24,28)
• InChIKey: SSZRHXMQTFVCME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.629985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41597757
• LogD (pH = 7.4): 1.6811621
• Log P: 1.7831608
• 摩尔折射率: 113.2075 cm^3
• 极化性: 41.8776 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.46
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6