3-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-5-methoxybenzoic acid

• ChemBase编号: 476088
• 分子式: C19H17FN2O5
• 平均质量: 372.3470832
• 单一同位素质量: 372.11214987
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OC)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C19H17FN2O5/c1-27-15-9-12(7-13(10-15)19(25)26)18(24)22-6-5-21-17(23)16(22)11-3-2-4-14(20)8-11/h2-4,7-10,16H,5-6H2,1H3,(H,21,23)(H,25,26)
• InChIKey: YOAAWJLOFMKKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-5-methoxybenzoic acid
• IUPAC传统名: 3-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-5-methoxybenzoic acid
• 别名: 3-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]carbonyl}-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6455314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27794415
• LogD (pH = 7.4): -1.7531323
• Log P: 1.5734731
• 摩尔折射率: 94.058 cm^3
• 极化性: 35.23996 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.71
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4