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

• ChemBase编号: 728934
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1c(cc(o1)CN1C(CCN2CCOCC2)CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C22H31N3O2/c1-18-5-7-19(8-6-18)22-16-21(27-23-22)17-25-10-3-2-4-20(25)9-11-24-12-14-26-15-13-24/h5-8,16,20H,2-4,9-15,17H2,1H3
• InChIKey: UXAAKQHZYYMRCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 109.4968 cm^3
• 极化性: 43.433174 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2777238
• LogD (pH = 7.4): 1.8247147
• Log P: 3.5159233

Provided by Chembridge

• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.92