1-(5-hydroxypyrazine-2-carbonyl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 860623
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(cc1)C)c1ncc(nc1)O
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)c1ncc(nc1)O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-2-4-13(5-3-12)26-18(17(24)25)6-8-21(9-7-18)16(23)14-10-20-15(22)11-19-14/h2-5,10-11H,6-9H2,1H3,(H,20,22)(H,24,25)
• InChIKey: BEEJSNHERGVQGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.3843989
• 摩尔折射率: 91.6882 cm^3
• 极化性: 34.95357 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
• Acid pKa: 3.1175084
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9700105
• LogD (pH = 7.4): -2.0766234

Provided by Chembridge

• Log P: 0.64
• LOG S: -2.35
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 2