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

• ChemBase编号: 695254
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCc1cnn(c1)C
• InChI: InChI=1S/C20H25F2N3O/c1-24-13-17(12-23-24)7-9-20(26)25-10-2-3-16(14-25)5-4-15-6-8-18(21)19(22)11-15/h6,8,11-13,16H,2-5,7,9-10,14H2,1H3
• InChIKey: CFOMCJRJGXKIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-[2-(3,4-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: 36.66301 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: 2.65
• LOG S: -5.58
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6