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

• ChemBase编号: 860686
• 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)n(ncc1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H22FN3O/c1-21-17(10-11-20-21)18(23)22-12-2-3-15(13-22)5-4-14-6-8-16(19)9-7-14/h6-11,15H,2-5,12-13H2,1H3
• InChIKey: TUNMVODVQKOBMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0000668
• LogD (pH = 7.4): 3.0000815
• Log P: 3.0000815
• 摩尔折射率: 99.8377 cm^3
• 极化性: 33.084686 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.71
• LOG S: -2.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4