dimethyl(2-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)amine

• ChemBase编号: 389045
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)cc(nn1C)C(F)(F)F
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1cc(nn1C)C(F)(F)F)C
• InChI: InChI=1S/C15H23F3N4O/c1-20(2)9-7-11-6-4-5-8-22(11)14(23)12-10-13(15(16,17)18)19-21(12)3/h10-11H,4-9H2,1-3H3
• InChIKey: DNKCNZZIIBCVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-2-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4397216
• LogD (pH = 7.4): 0.014067096
• Log P: 1.8715357
• 摩尔折射率: 94.0091 cm^3
• 极化性: 30.274899 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5