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

• ChemBase编号: 391601
• 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)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C21H26N4O2/c1-15-18(23-21(27-15)16-7-9-17(26-3)10-8-16)14-25-12-5-4-6-19(25)20-22-11-13-24(20)2/h7-11,13,19H,4-6,12,14H2,1-3H3
• InChIKey: YXFSOQLGFVUAMC-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}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(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): 1.9506886
• LogD (pH = 7.4): 2.9189458
• Log P: 2.969834
• 摩尔折射率: 115.1808 cm^3
• 极化性: 40.8742 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: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.79
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4