2-{4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 713268
• 分子式: C17H17FN2O3S
• 平均质量: 348.3918832
• 单一同位素质量: 348.09439163
• SMILES: N1(C(c2cscc2)C(=O)O)CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: OC(=O)C(c1cscc1)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN2O3S/c18-14-3-1-12(2-4-14)9-19-6-7-20(10-15(19)21)16(17(22)23)13-5-8-24-11-13/h1-5,8,11,16H,6-7,9-10H2,(H,22,23)
• InChIKey: LCFJMCQZJVYIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: {4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}(thiophen-3-yl)acetic acid
• 别名: [4-(4-fluorobenzyl)-3-oxopiperazin-1-yl](3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1506693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7926154
• LogD (pH = 7.4): -0.8159227
• Log P: 1.2682709
• 摩尔折射率: 88.0966 cm^3
• 极化性: 33.725723 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.63
• LOG S: -6.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5