1-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 696061
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: FC(n1nccc1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)F
• InChI: InChI=1S/C18H19F2N3O2/c1-13(24)18(14-5-3-2-4-6-14)8-11-22(12-9-18)16(25)15-7-10-21-23(15)17(19)20/h2-7,10,17H,8-9,11-12H2,1H3
• InChIKey: OLEZPFCBERWJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-(1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6384087
• LogD (pH = 7.4): 2.638412
• Log P: 2.638412
• 摩尔折射率: 100.2486 cm^3
• 极化性: 33.14862 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4