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

• ChemBase编号: 427651
• 分子式: C15H22F3N3O2
• 平均质量: 333.3492896
• 单一同位素质量: 333.16641162
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C15H22F3N3O2/c1-20-12(9-13(19-20)15(16,17)18)14(22)21-7-3-5-11(10-21)6-4-8-23-2/h9,11H,3-8,10H2,1-2H3
• InChIKey: KVTCFPHGYCSHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(3-methoxypropyl)-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidine
• 别名: 3-(3-methoxypropyl)-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): 2.1937222
• LogD (pH = 7.4): 2.1937225
• Log P: 2.1937225
• 摩尔折射率: 91.8079 cm^3
• 极化性: 29.518219 Å^3
• 极化表面积: 47.36 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: 0.83
• LOG S: -2.34
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6