1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 839011
• 分子式: C18H30F3N3O2
• 平均质量: 377.4449096
• 单一同位素质量: 377.22901188
• SMILES: N1(C(=O)CCC(F)(F)F)CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H30F3N3O2/c1-2-22-11-13-24(14-12-22)16(25)4-3-15-6-9-23(10-7-15)17(26)5-8-18(19,20)21/h15H,2-14H2,1H3
• InChIKey: OGSJBVQSODVJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• 别名: 1-ethyl-4-{3-[1-(4,4,4-trifluorobutanoyl)-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): -0.52454966
• LogD (pH = 7.4): 1.0354927
• Log P: 1.3029478
• 摩尔折射率: 94.2428 cm^3
• 极化性: 35.663185 Å^3
• 极化表面积: 43.86 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: 0.55
• LOG S: -1.89
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5