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

• ChemBase编号: 746849
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1c(noc1C(C)(C)C)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: CC(c1onc(n1)CN1CCCCC1CCN1CCOCC1)(C)C
• InChI: InChI=1S/C18H32N4O2/c1-18(2,3)17-19-16(20-24-17)14-22-8-5-4-6-15(22)7-9-21-10-12-23-13-11-21/h15H,4-14H2,1-3H3
• InChIKey: HEWAXYXZOSOEKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.31
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.5691571
• LogD (pH = 7.4): 2.3930304
• Log P: 2.8169034
• 摩尔折射率: 96.6418 cm^3
• 极化性: 37.11208 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
• 质子受体: 5