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

• ChemBase编号: 605903
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H35N3O2/c1-21(31-16-18-32-19-17-31)23-12-14-30(15-13-23)20-27-22(2)33-28(29-27)26-10-8-25(9-11-26)24-6-4-3-5-7-24/h3-11,21,23H,12-20H2,1-2H3
• InChIKey: CXMSCLBRCASJEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45346004
• LogD (pH = 7.4): 2.94182
• Log P: 4.495044
• 摩尔折射率: 143.9378 cm^3
• 极化性: 53.757133 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: 4.83
• LOG S: -3.77
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6