4-{1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 751899
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(CC(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)nccc1C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cn1nccc1C
• InChI: InChI=1S/C18H21N3O3/c1-13-8-9-19-21(13)12-17(22)20-10-2-3-16(11-20)14-4-6-15(7-5-14)18(23)24/h4-9,16H,2-3,10-12H2,1H3,(H,23,24)
• InChIKey: LAGPVIJKVOJJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(5-methylpyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0759187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28044754
• LogD (pH = 7.4): -1.3934438
• Log P: 1.5984164
• 摩尔折射率: 101.7761 cm^3
• 极化性: 34.204327 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.73
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4