3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 332667
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1c(noc1CCC(=O)NC1CN(CCCc2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c30-23(15-16-24-27-25(28-31-24)21-12-5-2-6-13-21)26-22-14-8-18-29(19-22)17-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13,22H,7-8,11,14-19H2,(H,26,30)
• InChIKey: QMSWPEWXAGOUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.483081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4114722
• LogD (pH = 7.4): 3.1651857
• Log P: 4.4529204
• 摩尔折射率: 133.337 cm^3
• 极化性: 47.50266 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.15
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9