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

• ChemBase编号: 836282
• 分子式: C27H27N3O
• 平均质量: 409.52278
• 单一同位素质量: 409.2154125
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1ccncc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O/c1-20-26(19-30-17-13-24(14-18-30)23-11-15-28-16-12-23)29-27(31-20)25-9-7-22(8-10-25)21-5-3-2-4-6-21/h2-12,15-16,24H,13-14,17-19H2,1H3
• InChIKey: LPIWNUBJDBISDK-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-4-yl)pyridine
• IUPAC传统名: 4-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyridine
• 别名: 4-(1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2863553
• LogD (pH = 7.4): 4.1641326
• Log P: 4.8630795
• 摩尔折射率: 134.8041 cm^3
• 极化性: 49.872433 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.92
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5