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

• ChemBase编号: 355049
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: n1c(onc1CCC(C)C)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C19H34N4O2/c1-16(2)6-7-18-20-19(25-21-18)15-23-9-4-3-5-17(23)8-10-22-11-13-24-14-12-22/h16-17H,3-15H2,1-2H3
• InChIKey: QRILWKASGOFIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[3-(3-methylbutyl)-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): 0.113674656
• LogD (pH = 7.4): 2.2178926
• Log P: 2.8387368
• 摩尔折射率: 101.3169 cm^3
• 极化性: 38.951645 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -0.65
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7