4-{1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 710814
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1n(cc(c1)Cl)CCN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Clc1cnn(c1)CCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20ClN3O2/c18-16-10-19-21(12-16)9-8-20-7-1-2-15(11-20)13-3-5-14(6-4-13)17(22)23/h3-6,10,12,15H,1-2,7-9,11H2,(H,22,23)
• InChIKey: BNHWIEDYXOHWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9344506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3146074
• LogD (pH = 7.4): 0.2650437
• Log P: 0.319464
• 摩尔折射率: 101.7501 cm^3
• 极化性: 34.501057 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.79
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5