1-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 853195
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: c1(cc(n(n1)C)C(F)(F)F)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cc(n(n1)C)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H17F3N4O/c1-24-15(18(19,20)21)11-14(23-24)16(26)25-9-7-17(12-22,8-10-25)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3
• InChIKey: HFIGTKYEERUWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7036755
• LogD (pH = 7.4): 2.703676
• Log P: 2.703676
• 摩尔折射率: 101.2696 cm^3
• 极化性: 32.648735 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.19
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 3