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

• ChemBase编号: 403535
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C23H32FN3O3/c1-17-21(25-23(30-17)18-6-7-20(24)22(15-18)28-2)16-27-9-4-3-5-19(27)8-10-26-11-13-29-14-12-26/h6-7,15,19H,3-5,8-14,16H2,1-2H3
• InChIKey: FCPCYMRLYAZMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-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): -0.6206689
• LogD (pH = 7.4): 1.6626289
• Log P: 2.9176052
• 摩尔折射率: 125.49 cm^3
• 极化性: 44.908524 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -1.71
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6