(2S)-1-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-4-methyl-2-phenylpiperazine

• ChemBase编号: 361740
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(C(=O)N2[C@H](CN(CC2)C)c2ccccc2)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1onc(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-25-11-12-26(20(15-25)17-5-3-2-4-6-17)22(27)21-14-19(24-28-21)13-16-7-9-18(23)10-8-16/h2-10,14,20H,11-13,15H2,1H3/t20-/m1/s1
• InChIKey: GVUDBEZXWLYTHJ-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-4-methyl-2-phenylpiperazine
• 别名: (2S)-1-{[3-(4-fluorobenzyl)-5-isoxazolyl]carbonyl}-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.269087
• LogD (pH = 7.4): 3.2457266
• Log P: 3.2955565
• 摩尔折射率: 106.112 cm^3
• 极化性: 39.766617 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.03
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4