1-(5-hydroxypyrazine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 855643
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H17N3O5/c21-14-11-18-13(10-19-14)15(22)20-8-6-17(7-9-20,16(23)24)25-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,19,21)(H,23,24)
• InChIKey: UATNDJBSQHPPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxypyrazine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-hydroxypyrazine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(5-hydroxypyrazin-2-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0231078
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5705215
• LogD (pH = 7.4): -2.6029654
• Log P: 0.8709776
• 摩尔折射率: 86.647 cm^3
• 极化性: 33.200344 Å^3
• 极化表面积: 112.85 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: 7
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.17
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 4