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

• ChemBase编号: 574126
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H21F3N4O/c1-20(2)8-6-10-5-3-4-7-21(10)13(22)11-9-12(19-18-11)14(15,16)17/h9-10H,3-8H2,1-2H3,(H,18,19)
• InChIKey: VPYUWIJCTSIKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.286921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5516098
• LogD (pH = 7.4): -0.12275141
• Log P: 0.62469935
• 摩尔折射率: 78.7931 cm^3
• 极化性: 28.537321 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.89
• LOG S: -2.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5