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

• ChemBase编号: 700503
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-18-23(16-26-14-6-7-19(15-26)17-27-2)25-24(28-18)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-13,19H,6-7,14-17H2,1-2H3
• InChIKey: QSGYHQDBFLOTGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5950359
• LogD (pH = 7.4): 3.368583
• Log P: 4.2729063
• 摩尔折射率: 123.3701 cm^3
• 极化性: 45.593067 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.05
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5