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

• ChemBase编号: 418053
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nonc1C)OCCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCOc1nonc1C
• InChI: InChI=1S/C18H24N4O3/c1-14-18(21-25-20-14)24-12-9-19-17(23)16-7-5-15(6-8-16)13-22-10-3-2-4-11-22/h5-8H,2-4,9-13H2,1H3,(H,19,23)
• InChIKey: JKCXVVUBADVSJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3762164
• LogD (pH = 7.4): 0.24043822
• Log P: 1.7980477
• 摩尔折射率: 96.5456 cm^3
• 极化性: 35.864174 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7