2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 864785
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2nocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1nocc1
• InChI: InChI=1S/C18H24FN3O3/c1-24-17-3-2-14(18(19)10-17)11-22-7-6-21(13-16(22)4-8-23)12-15-5-9-25-20-15/h2-3,5,9-10,16,23H,4,6-8,11-13H2,1H3
• InChIKey: SUZMBDUXGHRZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(1,2-oxazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(3-isoxazolylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.010916971
• LogD (pH = 7.4): 1.2409781
• Log P: 1.3469081
• 摩尔折射率: 93.6907 cm^3
• 极化性: 35.78775 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -0.41
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6