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

• ChemBase编号: 489106
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(c(oc1c1cc(OC)ccc1)C)CN1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1oc(c(n1)CN1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C21H26N4O2/c1-15-19(23-21(27-15)17-5-4-6-18(13-17)26-3)14-25-10-7-16(8-11-25)20-22-9-12-24(20)2/h4-6,9,12-13,16H,7-8,10-11,14H2,1-3H3
• InChIKey: NNJSLMZOLSWNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(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): -0.4299904
• LogD (pH = 7.4): 1.8233765
• Log P: 2.502639
• 摩尔折射率: 115.5908 cm^3
• 极化性: 40.80118 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: 2.66
• LOG S: -3.14
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5