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

• ChemBase编号: 407558
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(nc(c(o1)C)CN1C(c2n(ccn2)C)CCCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C23H30N4O3/c1-15-20(28-4)10-9-17(21(15)29-5)23-25-18(16(2)30-23)14-27-12-7-6-8-19(27)22-24-11-13-26(22)3/h9-11,13,19H,6-8,12,14H2,1-5H3
• InChIKey: USLYLDPIRQLQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[2-(2,4-dimethoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3404834
• LogD (pH = 7.4): 3.2784665
• Log P: 3.3255844
• 摩尔折射率: 126.6852 cm^3
• 极化性: 45.162857 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.96
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 4