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

• ChemBase编号: 746946
• 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)N1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c1-22-7-3-12(4-8-22)13-5-9-24(10-6-13)16(25)14-11-15(17(18,19)20)21-23(14)2/h11-13H,3-10H2,1-2H3
• InChIKey: ULVXZPUXYKSFQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3021421
• LogD (pH = 7.4): 0.17504613
• Log P: 1.994875
• 摩尔折射率: 101.6775 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3