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

• ChemBase编号: 664471
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nonc1C)OCCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCOc1nonc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-17(21-24-20-12)23-10-9-19-16(22)14-6-4-13(5-7-14)15-3-2-8-18-11-15/h4-7,15,18H,2-3,8-11H2,1H3,(H,19,22)
• InChIKey: UEKZWDTZPMOQNM-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-3-yl)benzamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-(piperidin-3-yl)benzamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.106285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0290778
• LogD (pH = 7.4): -1.3177123
• Log P: 1.1893034
• 摩尔折射率: 91.2049 cm^3
• 极化性: 33.95719 Å^3
• 极化表面积: 89.28 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: 1.58
• LOG S: -2.96
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6