4-[(6-methylpyridin-3-yl)oxy]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 601154
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(C(=O)O)(CCN(C(=O)CCn2nccc2)CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)CCn1cccn1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-14-3-4-15(13-19-14)26-18(17(24)25)6-11-21(12-7-18)16(23)5-10-22-9-2-8-20-22/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,24,25)
• InChIKey: XPRZRIRHVHMAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-[3-(pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3626964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8553672
• LogD (pH = 7.4): -3.2230358
• Log P: -1.4789869
• 摩尔折射率: 103.9042 cm^3
• 极化性: 35.91189 Å^3
• 极化表面积: 97.55 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: 1
• Log P: 1.04
• LOG S: -2.7
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6