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

• ChemBase编号: 345486
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: N1(C(c2cc(OC)ccc2)C(=O)O)CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1cccc(c1)C(N1CCN(C(=O)C1)Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C20H21FN2O4/c1-27-17-4-2-3-15(11-17)19(20(25)26)23-10-9-22(18(24)13-23)12-14-5-7-16(21)8-6-14/h2-8,11,19H,9-10,12-13H2,1H3,(H,25,26)
• InChIKey: JQXGMLQURAYCDF-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-methoxyphenyl)acetic acid
• IUPAC传统名: {4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}(3-methoxyphenyl)acetic acid
• 别名: [4-(4-fluorobenzyl)-3-oxopiperazin-1-yl](3-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7313466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40251377
• LogD (pH = 7.4): -1.0297536
• Log P: 0.9967499
• 摩尔折射率: 97.454 cm^3
• 极化性: 37.54419 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.44
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6