2-(1H-pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 849761
• 分子式: C21H26F3N5O
• 平均质量: 421.4592496
• 单一同位素质量: 421.20894514
• SMILES: N1(C(=O)Cn2nccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cn1cccn1
• InChI: InChI=1S/C21H26F3N5O/c22-21(23,24)17-4-1-5-18(14-17)26-10-12-27(13-11-26)19-6-2-8-28(15-19)20(30)16-29-9-3-7-25-29/h1,3-5,7,9,14,19H,2,6,8,10-13,15-16H2
• InChIKey: MGROXOQHEJWFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 1-[1-(1H-pyrazol-1-ylacetyl)-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): 0.56635225
• LogD (pH = 7.4): 2.2285364
• Log P: 2.619796
• 摩尔折射率: 120.4142 cm^3
• 极化性: 40.457104 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: 2.73
• LOG S: -3.9
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4