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

• ChemBase编号: 394533
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H25F2N3O/c1-24-13-16(12-23-24)5-9-20(26)25-10-2-3-15(14-25)4-6-17-7-8-18(21)11-19(17)22/h7-8,11-13,15H,2-6,9-10,14H2,1H3
• InChIKey: QXJORAIEQYFYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-[2-(2,4-difluorophenyl)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): 3.647413
• LogD (pH = 7.4): 3.647515
• Log P: 3.6475165
• 摩尔折射率: 108.829 cm^3
• 极化性: 36.666466 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: 2.71
• LOG S: -5.43
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6