1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 315890
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H23F3N4O2/c1-22-13(11-14(21-22)17(18,19)20)16(26)24-9-5-12(6-10-24)15(25)23-7-3-2-4-8-23/h11-12H,2-10H2,1H3
• InChIKey: YFMKQGJYOPXESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4466836
• LogD (pH = 7.4): 1.4466845
• Log P: 1.4466845
• 摩尔折射率: 101.4519 cm^3
• 极化性: 33.014694 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3