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

• ChemBase编号: 411027
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1COC)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C17H22N4O3/c1-23-11-16-20-15(21-24-16)10-19-17(22)13-5-2-4-12(8-13)14-6-3-7-18-9-14/h2,4-5,8,14,18H,3,6-7,9-11H2,1H3,(H,19,22)
• InChIKey: PGFZQXQIBDDHOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.556177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2216413
• LogD (pH = 7.4): -1.3796773
• Log P: 1.1130978
• 摩尔折射率: 91.0106 cm^3
• 极化性: 34.03757 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: 0.73
• LOG S: -2.23
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6