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

• ChemBase编号: 352014
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CN1C(CCN2CCOCC2)CCCC1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-2-6-17(7-3-1)20-21-19(26-22-20)16-24-10-5-4-8-18(24)9-11-23-12-14-25-15-13-23/h1-3,6-7,18H,4-5,8-16H2
• InChIKey: RWCSKAMIARBOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23541449
• LogD (pH = 7.4): 1.9819375
• Log P: 2.8846972
• 摩尔折射率: 113.7261 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -0.66
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6