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

• ChemBase编号: 719760
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(nc(c(o1)C)CN1C(c2n(ccn2)C)CCCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCCCC1c1nccn1C)F
• InChI: InChI=1S/C21H25FN4O2/c1-14-18(24-21(28-14)16-12-15(27-3)7-8-17(16)22)13-26-10-5-4-6-19(26)20-23-9-11-25(20)2/h7-9,11-12,19H,4-6,10,13H2,1-3H3
• InChIKey: JJMPFCIAGQILLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[2-(2-fluoro-5-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): 2.1621325
• LogD (pH = 7.4): 3.0689976
• Log P: 3.1125362
• 摩尔折射率: 115.3972 cm^3
• 极化性: 40.548782 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: 3.01
• LOG S: -4.44
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4