4-[(5-acetylthiophen-3-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 760626
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: N1(C(=O)CN(Cc2cc(sc2)C(=O)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H19FN2O2S/c1-13(22)17-8-14(12-24-17)9-20-6-7-21(18(23)11-20)10-15-4-2-3-5-16(15)19/h2-5,8,12H,6-7,9-11H2,1H3
• InChIKey: MCQBFWLVGMBKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-acetylthiophen-3-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(5-acetylthiophen-3-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(5-acetyl-3-thienyl)methyl]-1-(2-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.913747
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.147709
• LogD (pH = 7.4): 2.1985264
• Log P: 2.1992145
• 摩尔折射率: 92.4536 cm^3
• 极化性: 35.06624 Å^3
• 极化表面积: 40.62 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: 1.67
• LOG S: -3.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5