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

• ChemBase编号: 409960
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CN1CCC(C(N2CCOCC2)C)CC1)c1ccccc1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-16(24-11-13-25-14-12-24)17-7-9-23(10-8-17)15-19-21-20(22-26-19)18-5-3-2-4-6-18/h2-6,16-17H,7-15H2,1H3
• InChIKey: JESGIRNSRWKZPE-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)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-(1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-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): -1.7215943
• LogD (pH = 7.4): 1.5325497
• Log P: 2.8276935
• 摩尔折射率: 113.7173 cm^3
• 极化性: 40.099712 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -0.88
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5