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

• ChemBase编号: 765255
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)COc2cnccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)COc1cccnc1)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-13-9-19-21(11-13)17(16(23)24)4-7-20(8-5-17)15(22)12-25-14-3-2-6-18-10-14/h2-3,6,9-11H,4-5,7-8,12H2,1H3,(H,23,24)
• InChIKey: DDUNRVZAPGZHLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3795543
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.618801
• LogD (pH = 7.4): -3.101068
• Log P: -0.89117604
• 摩尔折射率: 99.6545 cm^3
• 极化性: 34.081116 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: 0.63
• LOG S: -2.25
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5