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

• ChemBase编号: 561437
• 分子式: C17H26F3N5O
• 平均质量: 373.4164496
• 单一同位素质量: 373.20894514
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H26F3N5O/c1-22-5-3-13(4-6-22)12-24-7-9-25(10-8-24)16(26)14-11-15(17(18,19)20)21-23(14)2/h11,13H,3-10,12H2,1-2H3
• InChIKey: KSTAAPGYXHWEQX-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)methyl]piperazine
• IUPAC传统名: 1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 1-[(1-methylpiperidin-4-yl)methyl]-4-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.945866
• LogD (pH = 7.4): -0.8954406
• Log P: 1.2173247
• 摩尔折射率: 105.6316 cm^3
• 极化性: 34.73073 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.28
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4