3-phenyl-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)prop-2-yn-1-one

• ChemBase编号: 344095
• 分子式: C25H26F3N3O
• 平均质量: 441.4886496
• 单一同位素质量: 441.20279713
• SMILES: N1(C(=O)C#Cc2ccccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C#Cc1ccccc1
• InChI: InChI=1S/C25H26F3N3O/c26-25(27,28)21-8-4-9-22(18-21)29-14-16-30(17-15-29)23-10-5-13-31(19-23)24(32)12-11-20-6-2-1-3-7-20/h1-4,6-9,18,23H,5,10,13-17,19H2
• InChIKey: UHNLJSBNDMCPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)prop-2-yn-1-one
• IUPAC传统名: 3-phenyl-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)prop-2-yn-1-one
• 别名: 1-[1-(3-phenyl-2-propynoyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.68
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.0447268
• LogD (pH = 7.4): 4.6154633
• Log P: 4.8929105
• 摩尔折射率: 117.8165 cm^3
• 极化性: 44.28548 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3