2-{1-[(4-fluorophenyl)methyl]-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 554488
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CC2)CCO)cc(no1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H26FN3O3/c1-14(2)18-11-19(27-22-18)20(26)24-9-8-23(17(13-24)7-10-25)12-15-3-5-16(21)6-4-15/h3-6,11,14,17,25H,7-10,12-13H2,1-2H3
• InChIKey: XBQGMCQRUGNWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(3-isopropyl-1,2-oxazole-5-carbonyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[(3-isopropyl-5-isoxazolyl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4461206
• LogD (pH = 7.4): 2.0571594
• Log P: 2.0745964
• 摩尔折射率: 101.7492 cm^3
• 极化性: 38.206173 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6