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

• ChemBase编号: 653562
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(no1)C)C1N(Cc2cc(C(=O)Nc3cnccc3)ccc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-15-23-21(28-25-15)19-9-2-3-11-26(19)14-16-6-4-7-17(12-16)20(27)24-18-8-5-10-22-13-18/h4-8,10,12-13,19H,2-3,9,11,14H2,1H3,(H,24,27)
• InChIKey: ZFYZGWDKAKWZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.629873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9876026
• LogD (pH = 7.4): 2.8880582
• Log P: 2.9258435
• 摩尔折射率: 109.0447 cm^3
• 极化性: 40.348587 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: 2.39
• LOG S: -3.99
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5