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

• ChemBase编号: 663309
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(C(=O)c2n[nH]cc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C17H20FN3O/c18-15-7-5-13(6-8-15)3-4-14-2-1-11-21(12-14)17(22)16-9-10-19-20-16/h5-10,14H,1-4,11-12H2,(H,19,20)
• InChIKey: FPOQLVLERKUCEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.321402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3422463
• LogD (pH = 7.4): 3.3417385
• Log P: 3.3422546
• 摩尔折射率: 84.3722 cm^3
• 极化性: 31.330076 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: 1.86
• LOG S: -2.99
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4