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

• ChemBase编号: 762361
• 分子式: C24H32F3N3O
• 平均质量: 435.5255896
• 单一同位素质量: 435.24974732
• SMILES: N1(C(=O)CC2=CCCCC2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)CC1=CCCCC1
• InChI: InChI=1S/C24H32F3N3O/c25-24(26,27)20-8-4-9-21(17-20)28-12-14-29(15-13-28)22-10-5-11-30(18-22)23(31)16-19-6-2-1-3-7-19/h4,6,8-9,17,22H,1-3,5,7,10-16,18H2
• InChIKey: NGPHADNREFVULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 1-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2620995
• LogD (pH = 7.4): 3.9583817
• Log P: 4.413885
• 摩尔折射率: 118.6392 cm^3
• 极化性: 44.04665 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.57
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4