1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-(4-methylphenoxy)piperidine

• ChemBase编号: 677930
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-12-3-5-13(6-4-12)26-14-7-9-24(10-8-14)17(25)15-11-16(18(19,20)21)22-23(15)2/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: VVIMNBKIYDURJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-(4-methylphenoxy)piperidine
• IUPAC传统名: 1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenoxy)piperidine
• 别名: 4-(4-methylphenoxy)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0484307
• LogD (pH = 7.4): 3.048431
• Log P: 3.048431
• 摩尔折射率: 102.3378 cm^3
• 极化性: 33.407562 Å^3
• 极化表面积: 47.36 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: 2.29
• LOG S: -3.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4