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

• ChemBase编号: 841525
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CC(CN2CCOCC2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)CN1CCOCC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H33N3O2/c1-21-26(20-30-13-5-6-22(19-30)18-29-14-16-31-17-15-29)28-27(32-21)25-11-9-24(10-12-25)23-7-3-2-4-8-23/h2-4,7-12,22H,5-6,13-20H2,1H3
• InChIKey: XSCJUIVAEKSFEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44322821
• LogD (pH = 7.4): 2.9450655
• Log P: 4.120026
• 摩尔折射率: 139.4202 cm^3
• 极化性: 51.910522 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: 4.52
• LOG S: -3.79
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6