1-(4-ethylpiperazin-1-yl)-3-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 519871
• 分子式: C22H32F3N3O
• 平均质量: 411.5041896
• 单一同位素质量: 411.24974732
• SMILES: C(c1ccc(CN2CCC(CCC(=O)N3CCN(CC3)CC)CC2)cc1)(F)(F)F
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H32F3N3O/c1-2-26-13-15-28(16-14-26)21(29)8-5-18-9-11-27(12-10-18)17-19-3-6-20(7-4-19)22(23,24)25/h3-4,6-7,18H,2,5,8-17H2,1H3
• InChIKey: GVDBJJHHHAVQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propan-1-one
• 别名: 1-ethyl-4-(3-{1-[4-(trifluoromethyl)benzyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7169513
• LogD (pH = 7.4): 1.4046382
• Log P: 3.343109
• 摩尔折射率: 110.5467 cm^3
• 极化性: 41.714687 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.91
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5