1-(5-hydroxypyrazine-2-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 462494
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C)c1ncc(nc1)O
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1ncc(nc1)O)C(=O)O
• InChI: InChI=1S/C17H18N4O5/c1-11-2-3-12(8-18-11)26-17(16(24)25)4-6-21(7-5-17)15(23)13-9-20-14(22)10-19-13/h2-3,8-10H,4-7H2,1H3,(H,20,22)(H,24,25)
• InChIKey: NTUPAYAETGECSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxypyrazine-2-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-hydroxypyrazine-2-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[(5-hydroxypyrazin-2-yl)carbonyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.817186
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.2219808
• LogD (pH = 7.4): -3.5242639
• Log P: -1.8381016
• 摩尔折射率: 89.0816 cm^3
• 极化性: 34.10808 Å^3
• 极化表面积: 125.74 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: 8
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.76
• 极化表面积: 125.74 Å^2
• 可自由旋转的化学键: 4