(2-{1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 515800
• 分子式: C15H22ClF3N4O
• 平均质量: 366.8095896
• 单一同位素质量: 366.14342368
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1n(C)nc(c1Cl)C(F)(F)F)C
• InChI: InChI=1S/C15H22ClF3N4O/c1-21(2)9-7-10-6-4-5-8-23(10)14(24)12-11(16)13(15(17,18)19)20-22(12)3/h10H,4-9H2,1-3H3
• InChIKey: PNZNDJDIROUQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: 2-(1-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2-piperidinyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.83567685
• LogD (pH = 7.4): 0.6181118
• Log P: 2.4755805
• 摩尔折射率: 98.8139 cm^3
• 极化性: 32.30067 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: 2.34
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5