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

• ChemBase编号: 817058
• 分子式: C28H27N3O2
• 平均质量: 437.53288
• 单一同位素质量: 437.21032712
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H27N3O2/c1-20-26(19-31-16-6-10-25(18-31)27(32)24-9-5-15-29-17-24)30-28(33-20)23-13-11-22(12-14-23)21-7-3-2-4-8-21/h2-5,7-9,11-15,17,25H,6,10,16,18-19H2,1H3
• InChIKey: VOWWRIXMJYJISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 3-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• 别名: (1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.947659
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.956942
• LogD (pH = 7.4): 4.3953967
• Log P: 4.5751476
• 摩尔折射率: 140.0635 cm^3
• 极化性: 51.79919 Å^3
• 极化表面积: 59.23 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: 4.92
• LOG S: -5.97
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6