1-[(4-fluorophenyl)methyl]-4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}piperazin-2-one

• ChemBase编号: 590248
• 分子式: C17H19FN4O2S
• 平均质量: 362.4217632
• 单一同位素质量: 362.12127509
• SMILES: c1(n(ccn1)C)SCC(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)CSc1nccn1C
• InChI: InChI=1S/C17H19FN4O2S/c1-20-7-6-19-17(20)25-12-16(24)22-9-8-21(15(23)11-22)10-13-2-4-14(18)5-3-13/h2-7H,8-12H2,1H3
• InChIKey: MHQCKVLZBROTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{2-[(1-methylimidazol-2-yl)sulfanyl]acetyl}piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.55518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85288453
• LogD (pH = 7.4): 1.0095071
• Log P: 1.0120208
• 摩尔折射率: 94.5497 cm^3
• 极化性: 35.866684 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5