N-methyl-5-{[3-(1-methylpiperidin-3-yl)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 349887
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nc(on1)CNC(=O)CCC1CN(CCC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C14H23N5O3/c1-15-14(21)13-17-12(22-18-13)8-16-11(20)6-5-10-4-3-7-19(2)9-10/h10H,3-9H2,1-2H3,(H,15,21)(H,16,20)
• InChIKey: YCWALJVYQARNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[3-(1-methylpiperidin-3-yl)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[3-(1-methylpiperidin-3-yl)propanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-({[3-(1-methyl-3-piperidinyl)propanoyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.357958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5253747
• LogD (pH = 7.4): -1.9064091
• Log P: -0.20995921
• 摩尔折射率: 82.3797 cm^3
• 极化性: 30.64647 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.18
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6