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

• ChemBase编号: 753734
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H33N3O3/c1-17-15-20(7-8-22(17)29-3)23-25-21(18(2)30-23)16-26-13-9-19(10-14-26)24(28)27-11-5-4-6-12-27/h7-8,15,19H,4-6,9-14,16H2,1-3H3
• InChIKey: BDSSNHMRGCJQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87749326
• LogD (pH = 7.4): 2.5895216
• Log P: 3.0819738
• 摩尔折射率: 128.6831 cm^3
• 极化性: 46.000877 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.79
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4