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

• ChemBase编号: 839216
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(Cc2cc(c3ncccc3)ccc2OCC(=O)O)C(C(=O)NCC1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCNC(=O)C1C)c1ccccn1
• InChI: InChI=1S/C19H21N3O4/c1-13-19(25)21-8-9-22(13)11-15-10-14(16-4-2-3-7-20-16)5-6-17(15)26-12-18(23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,25)(H,23,24)
• InChIKey: OQSBGULBNBHTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-methyl-3-oxopiperazin-1-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: {2-[(2-methyl-3-oxopiperazin-1-yl)methyl]-4-pyridin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2856174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0852721
• LogD (pH = 7.4): -2.0023432
• Log P: -1.0574359
• 摩尔折射率: 95.0842 cm^3
• 极化性: 38.295788 Å^3
• 极化表面积: 91.76 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: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.85
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6