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

• ChemBase编号: 540237
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C22H28N4O2/c1-15-13-17(8-9-20(15)27-4)22-24-18(16(2)28-22)14-26-11-6-5-7-19(26)21-23-10-12-25(21)3/h8-10,12-13,19H,5-7,11,14H2,1-4H3
• InChIKey: MZXHYNKAGXAONU-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}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[2-(4-methoxy-3-methylphenyl)-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): 2.4526324
• LogD (pH = 7.4): 3.4310355
• Log P: 3.4832556
• 摩尔折射率: 120.222 cm^3
• 极化性: 42.639915 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: 3.29
• LOG S: -4.6
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4