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

• ChemBase编号: 380366
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: C(=O)(c1c(nccc1)O)N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1cccnc1O)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-4-5-13(11-20-12)26-18(17(24)25)6-9-21(10-7-18)16(23)14-3-2-8-19-15(14)22/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,22)(H,24,25)
• InChIKey: NUHAAQQWPWJFEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9753027
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.716772
• LogD (pH = 7.4): -2.0314996
• Log P: -0.33207932
• 摩尔折射率: 91.6105 cm^3
• 极化性: 34.94453 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: -0.31
• LOG S: -2.85
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 4