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

• ChemBase编号: 860288
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: C1(C(=O)N2CCN(Cc3ncccc3C)CC2)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H25FN4O2/c1-16-4-3-7-24-20(16)15-26-8-10-27(11-9-26)22(28)21-14-19(25-29-21)13-17-5-2-6-18(23)12-17/h2-7,12,21H,8-11,13-15H2,1H3
• InChIKey: MRMJULQCBRRUFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.35974
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2339096
• LogD (pH = 7.4): 2.6782794
• Log P: 2.6882665
• 摩尔折射率: 108.0477 cm^3
• 极化性: 41.566032 Å^3
• 极化表面积: 58.03 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: 4.0
• LOG S: -2.26
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 5