4-[2-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 605388
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1c(occ1CN1C(CCN2CCOCC2)CCCC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C18H31N3O2/c1-15(2)18-19-16(14-23-18)13-21-7-4-3-5-17(21)6-8-20-9-11-22-12-10-20/h14-15,17H,3-13H2,1-2H3
• InChIKey: YDNGEVUQCCVHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-(2-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-(2-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87555707
• LogD (pH = 7.4): 1.3178359
• Log P: 2.0748298
• 摩尔折射率: 92.2012 cm^3
• 极化性: 36.136223 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.64
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6