2-[4-(4-fluorophenyl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 781390
• 分子式: C28H31FN4O2S
• 平均质量: 506.6347432
• 单一同位素质量: 506.21517547
• SMILES: N1(c2ncccc2)CCN(Cc2cc(c3ccc(cc3)F)ccc2OCC(=O)N2CCSCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(c(c1)CN1CCN(CC1)c1ccccn1)OCC(=O)N1CCSCC1
• InChI: InChI=1S/C28H31FN4O2S/c29-25-7-4-22(5-8-25)23-6-9-26(35-21-28(34)33-15-17-36-18-16-33)24(19-23)20-31-11-13-32(14-12-31)27-3-1-2-10-30-27/h1-10,19H,11-18,20-21H2
• InChIKey: BOQYZQHVDVDRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-{[(4'-fluoro-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-4-biphenylyl)oxy]acetyl}thiomorpholine

理论计算性质

JChem

• Acid pKa: 16.571026
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0698307
• LogD (pH = 7.4): 3.8356016
• Log P: 4.141475
• 摩尔折射率: 144.182 cm^3
• 极化性: 56.022472 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.45
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7