4,4,4-trifluoro-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 508390
• 分子式: C20H28F3N3O
• 平均质量: 383.4510296
• 单一同位素质量: 383.21844719
• SMILES: N1(C(=O)CCC(F)(F)F)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCC(F)(F)F
• InChI: InChI=1S/C20H28F3N3O/c1-16-5-2-3-7-18(16)25-13-11-24(12-14-25)17-6-4-10-26(15-17)19(27)8-9-20(21,22)23/h2-3,5,7,17H,4,6,8-15H2,1H3
• InChIKey: BNFCQJMSLSIWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• 别名: 1-(2-methylphenyl)-4-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2916322
• LogD (pH = 7.4): 3.0014076
• Log P: 3.4882002
• 摩尔折射率: 101.0906 cm^3
• 极化性: 37.635292 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: 1.79
• LOG S: -4.08
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4