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

• ChemBase编号: 373991
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H25F3N4O/c1-22-14(10-15(21-22)17(18,19)20)16(25)24-9-5-6-13(12-24)11-23-7-3-2-4-8-23/h10,13H,2-9,11-12H2,1H3
• InChIKey: WMYRVCAGSSWLMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1418716
• LogD (pH = 7.4): 0.07974753
• Log P: 2.2621279
• 摩尔折射率: 101.6247 cm^3
• 极化性: 33.204067 Å^3
• 极化表面积: 41.37 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: 1.47
• LOG S: -3.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4