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

• ChemBase编号: 594054
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1CNC(=O)c1ccc(CN2CCCCC2)cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C20H26N4O3/c25-19(21-13-18-22-20(27-23-18)17-5-4-12-26-17)16-8-6-15(7-9-16)14-24-10-2-1-3-11-24/h6-9,17H,1-5,10-14H2,(H,21,25)
• InChIKey: ZXTQNVVNZDPGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9754026
• LogD (pH = 7.4): 0.70063066
• Log P: 2.2586317
• 摩尔折射率: 103.6376 cm^3
• 极化性: 38.89585 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.15
• LOG S: -2.88
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6