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

• ChemBase编号: 720141
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(cn[nH]1)CC)C1CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-2-13-11-19-20-17(13)14-7-9-21(10-8-14)12-15-5-3-4-6-16(15)18(22)23/h3-6,11,14H,2,7-10,12H2,1H3,(H,19,20)(H,22,23)
• InChIKey: AKGNYKBDZMWTCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.71

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.258901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21579973
• LogD (pH = 7.4): 0.21053123
• Log P: 0.21702503
• 摩尔折射率: 91.9266 cm^3
• 极化性: 34.421623 Å^3
• 极化表面积: 69.22 Å^2