3-[2-(4-fluorophenyl)ethyl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 676438
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H22FN3O/c1-13-11-17(21-20-13)18(23)22-10-2-3-15(12-22)5-4-14-6-8-16(19)9-7-14/h6-9,11,15H,2-5,10,12H2,1H3,(H,20,21)
• InChIKey: WKGPDZHVYNJDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-(5-methyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.847528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.007592
• LogD (pH = 7.4): 3.0062644
• Log P: 3.0077758
• 摩尔折射率: 89.2132 cm^3
• 极化性: 33.085205 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: 2.32
• LOG S: -3.48
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4