1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 621188
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C(=O)(N1CC(CCc2ccc(F)cc2)CCC1)Cn1nccc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cn1cccn1
• InChI: InChI=1S/C18H22FN3O/c19-17-8-6-15(7-9-17)4-5-16-3-1-11-21(13-16)18(23)14-22-12-2-10-20-22/h2,6-10,12,16H,1,3-5,11,13-14H2
• InChIKey: WDEGDZUPUGBYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-(1H-pyrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9003685
• LogD (pH = 7.4): 2.9004796
• Log P: 2.900481
• 摩尔折射率: 98.7886 cm^3
• 极化性: 33.368362 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5