4-(1H-pyrazol-1-yl)-1-[2-(pyridin-3-yloxy)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 361460
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)COc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)COc1cccnc1
• InChI: InChI=1S/C16H18N4O4/c21-14(12-24-13-3-1-6-17-11-13)19-9-4-16(5-10-19,15(22)23)20-8-2-7-18-20/h1-3,6-8,11H,4-5,9-10,12H2,(H,22,23)
• InChIKey: CFFPWGKHYOBVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-[2-(pyridin-3-yloxy)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-[2-(pyridin-3-yloxy)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-[(pyridin-3-yloxy)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2884429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1697755
• LogD (pH = 7.4): -3.631154
• Log P: -1.4375231
• 摩尔折射率: 94.6133 cm^3
• 极化性: 32.326817 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.06
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5