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

• ChemBase编号: 378349
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O4/c20-15-6-4-13(5-7-15)11-21-8-9-22(12-17(21)24)18(19(25)26)14-2-1-3-16(23)10-14/h1-7,10,18,23H,8-9,11-12H2,(H,25,26)
• InChIKey: JVJBDCNUFHXBBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6534216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23412284
• LogD (pH = 7.4): -1.2036489
• Log P: 0.9717032
• 摩尔折射率: 92.9717 cm^3
• 极化性: 35.64359 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -5.2
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5