3-(4-fluorophenyl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 620242
• 分子式: C25H32FN3O
• 平均质量: 409.5394832
• 单一同位素质量: 409.25294088
• SMILES: N1(C(=O)CCc2ccc(F)cc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H32FN3O/c1-20-5-2-3-7-24(20)28-17-15-27(16-18-28)23-6-4-14-29(19-23)25(30)13-10-21-8-11-22(26)12-9-21/h2-3,5,7-9,11-12,23H,4,6,10,13-19H2,1H3
• InChIKey: HJAPBHYOOXOINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-fluorophenyl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(4-fluorophenyl)propanoyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3779767
• LogD (pH = 7.4): 4.087752
• Log P: 4.5745444
• 摩尔折射率: 120.6187 cm^3
• 极化性: 45.8527 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: 3.56
• LOG S: -5.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5