N-methyl-5-({[4-(piperidin-3-yl)phenyl]formamido}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 753630
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(on1)CNC(=O)c1ccc(cc1)C1CNCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C17H21N5O3/c1-18-17(24)15-21-14(25-22-15)10-20-16(23)12-6-4-11(5-7-12)13-3-2-8-19-9-13/h4-7,13,19H,2-3,8-10H2,1H3,(H,18,24)(H,20,23)
• InChIKey: VWLYIKMVFBSRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[4-(piperidin-3-yl)phenyl]formamido}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-({[4-(piperidin-3-yl)phenyl]formamido}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[(4-piperidin-3-ylbenzoyl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.632196
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7953675
• LogD (pH = 7.4): -1.9851328
• Log P: 0.5423123
• 摩尔折射率: 93.5688 cm^3
• 极化性: 34.38734 Å^3
• 极化表面积: 109.15 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: 3
• Log P: 0.32
• LOG S: -3.29
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5