1-[(2-fluorophenyl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase编号: 392959
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: N1(C(=O)CN(Cc2sc(cc2)C2OCCC2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C20H23FN2O2S/c21-17-5-2-1-4-15(17)12-23-10-9-22(14-20(23)24)13-16-7-8-19(26-16)18-6-3-11-25-18/h1-2,4-5,7-8,18H,3,6,9-14H2
• InChIKey: ARMHOSLCFRIPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 1-(2-fluorobenzyl)-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6487749
• LogD (pH = 7.4): 3.104926
• Log P: 3.1153476
• 摩尔折射率: 100.6132 cm^3
• 极化性: 38.63332 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5