4-{1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 319795
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1c1ccccc1)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-15(22-11-13-24-14-12-22)16-7-9-23(10-8-16)19-20-18(21-25-19)17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3
• InChIKey: PXSHZLDGQRCJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-{1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97546786
• LogD (pH = 7.4): 2.7656233
• Log P: 3.619549
• 摩尔折射率: 109.7495 cm^3
• 极化性: 37.864437 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.46
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4