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

• ChemBase编号: 497874
• 分子式: C21H26F3N5O
• 平均质量: 421.4592496
• 单一同位素质量: 421.20894514
• SMILES: N1(C(=O)Cn2cncc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cn1cncc1
• InChI: InChI=1S/C21H26F3N5O/c22-21(23,24)17-3-1-4-18(13-17)27-9-11-28(12-10-27)19-5-2-7-29(14-19)20(30)15-26-8-6-25-16-26/h1,3-4,6,8,13,16,19H,2,5,7,9-12,14-15H2
• InChIKey: HVVXTCGNFKNMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 1-[1-(1H-imidazol-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): -0.28000003
• LogD (pH = 7.4): 1.8465067
• Log P: 2.297142
• 摩尔折射率: 109.3623 cm^3
• 极化性: 40.462463 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: 2.27
• LOG S: -3.6
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4