1-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 864834
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H23FN4O2/c1-16-3-2-8-24-20(16)15-26-9-11-27(12-10-26)22(28)21-14-19(25-29-21)13-17-4-6-18(23)7-5-17/h2-8,14H,9-13,15H2,1H3
• InChIKey: PCDZTLOQGWQMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3395078
• LogD (pH = 7.4): 2.6082187
• Log P: 2.6130102
• 摩尔折射率: 108.8039 cm^3
• 极化性: 40.65133 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.75
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5