1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 339890
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C22H25FN4O2/c1-16-20(25-22(29-16)17-6-7-19(23)21(13-17)28-2)15-27-11-9-26(10-12-27)14-18-5-3-4-8-24-18/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: CRLVVRBVLCRGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.178222
• LogD (pH = 7.4): 2.4674346
• Log P: 2.5827603
• 摩尔折射率: 119.7024 cm^3
• 极化性: 42.582 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.12
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5