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

• ChemBase编号: 417016
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(on1)CN1CC(CCc2ccccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-19-18(23)17-20-16(24-21-17)13-22-11-5-8-15(12-22)10-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,19,23)
• InChIKey: LQESPXMBHNGCIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.636047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.297402
• LogD (pH = 7.4): 2.6407285
• Log P: 2.777487
• 摩尔折射率: 94.0904 cm^3
• 极化性: 35.179897 Å^3
• 极化表面积: 71.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.09
• 极化表面积: 71.26 Å^2