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

• ChemBase编号: 750933
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H26FN3O/c1-23-14-18(13-22-23)9-10-20(25)24-11-3-5-17(15-24)8-7-16-4-2-6-19(21)12-16/h2,4,6,12-14,17H,3,5,7-11,15H2,1H3
• InChIKey: HLWQKPVNGJJJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5047112
• LogD (pH = 7.4): 3.5048132
• Log P: 3.5048146
• 摩尔折射率: 108.6126 cm^3
• 极化性: 36.964462 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6