1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine

• ChemBase编号: 725022
• 分子式: C17H19ClFN3O
• 平均质量: 335.8036632
• 单一同位素质量: 335.12006814
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(c[nH]n1)Cl
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C17H19ClFN3O/c18-15-10-20-21-16(15)17(23)22-9-1-2-13(11-22)4-3-12-5-7-14(19)8-6-12/h5-8,10,13H,1-4,9,11H2,(H,20,21)
• InChIKey: ILCJQEGGOIMMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-3-[2-(4-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.118662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9462888
• LogD (pH = 7.4): 3.9454763
• Log P: 3.9462993
• 摩尔折射率: 89.177 cm^3
• 极化性: 33.283203 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.47
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4