1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 314713
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H26N4O2/c1-15-19(23-21(27-15)16-6-8-18(26-3)9-7-16)14-25-11-4-5-17(13-25)20-22-10-12-24(20)2/h6-10,12,17H,4-5,11,13-14H2,1-3H3
• InChIKey: ZXXCKAYQCFJZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3188435
• LogD (pH = 7.4): 1.7548262
• Log P: 2.6585467
• 摩尔折射率: 115.4368 cm^3
• 极化性: 40.797626 Å^3
• 极化表面积: 56.32 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: 2.76
• LOG S: -3.22
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5