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

• ChemBase编号: 627207
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H20F3N3O/c1-17(13-7-4-3-5-8-13)9-6-10-24(12-17)16(25)14-11-15(18(19,20)21)22-23(14)2/h3-5,7-8,11H,6,9-10,12H2,1-2H3
• InChIKey: YKRZRMAKEZRRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-3-phenylpiperidine
• 别名: 3-methyl-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6099417
• LogD (pH = 7.4): 3.609942
• Log P: 3.609942
• 摩尔折射率: 100.4191 cm^3
• 极化性: 32.73501 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -5.52
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3