1-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 594742
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C18H21N3O5/c1-12-14(16(23)20-19-12)11-15(22)21-9-7-18(8-10-21,17(24)25)26-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,24,25)(H2,19,20,23)
• InChIKey: ICUFAXWUJABHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4804237
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0981648
• LogD (pH = 7.4): -3.5743911
• Log P: -0.08612818
• 摩尔折射率: 103.8084 cm^3
• 极化性: 35.55896 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.47
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 5