(2R,6S)-4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-2,6-dimethylmorpholine

• ChemBase编号: 359381
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H27FN4O3/c1-15-11-26(12-16(2)29-15)21(27)18-14-28-20(23-18)13-24-7-9-25(10-8-24)19-6-4-3-5-17(19)22/h3-6,14-16H,7-13H2,1-2H3/t15-,16+
• InChIKey: PKHNTCQVHSZZLE-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[(2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9179271
• LogD (pH = 7.4): 2.1061203
• Log P: 2.1091344
• 摩尔折射率: 107.814 cm^3
• 极化性: 40.62492 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.63
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4