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

• ChemBase编号: 375479
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-20-25(19-29-17-13-24(14-18-29)27(31)30-15-5-6-16-30)28-26(32-20)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h2-4,7-12,24H,5-6,13-19H2,1H3
• InChIKey: OOPIVOCJBAUSCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7306008
• LogD (pH = 7.4): 3.4408686
• Log P: 3.9288805
• 摩尔折射率: 137.7139 cm^3
• 极化性: 50.878185 Å^3
• 极化表面积: 49.58 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: 3.15
• LOG S: -4.81
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5