2-{1-[(3,4-difluorophenyl)methyl]-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 853992
• 分子式: C22H25F2N3O2S
• 平均质量: 433.5146064
• 单一同位素质量: 433.1635545
• SMILES: n1c(oc(c1CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO)C)c1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C22H25F2N3O2S/c1-15-20(25-22(29-15)21-3-2-10-30-21)14-26-7-8-27(17(13-26)6-9-28)12-16-4-5-18(23)19(24)11-16/h2-5,10-11,17,28H,6-9,12-14H2,1H3
• InChIKey: BBFDBYVGRFHDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3,4-difluorobenzyl)-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7524995
• LogD (pH = 7.4): 3.0908847
• Log P: 3.226107
• 摩尔折射率: 123.8525 cm^3
• 极化性: 43.649082 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -3.7
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7