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

• ChemBase编号: 319377
• 分子式: C23H30F3N5O
• 平均质量: 449.5124096
• 单一同位素质量: 449.24024527
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N5O/c1-3-18-15-21(28(2)27-18)22(32)31-9-5-8-20(16-31)30-12-10-29(11-13-30)19-7-4-6-17(14-19)23(24,25)26/h4,6-7,14-15,20H,3,5,8-13,16H2,1-2H3
• InChIKey: FKORPMNLLHLNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.64355
• LogD (pH = 7.4): 3.2436173
• Log P: 3.5513027
• 摩尔折射率: 130.6817 cm^3
• 极化性: 43.758022 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.89
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3