1-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase编号: 545530
• 分子式: C27H37FN4
• 平均质量: 436.6078832
• 单一同位素质量: 436.30022542
• SMILES: N1(CC(N2CCN(CC2)c2ccccc2)CCC1)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H37FN4/c1-22-20-23(28)9-10-27(22)31-14-11-25(12-15-31)32-13-5-8-26(21-32)30-18-16-29(17-19-30)24-6-3-2-4-7-24/h2-4,6-7,9-10,20,25-26H,5,8,11-19,21H2,1H3
• InChIKey: LTOWNUVFTTWBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}-4-phenylpiperazine
• 别名: 1'-(4-fluoro-2-methylphenyl)-3-(4-phenyl-1-piperazinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3370845
• LogD (pH = 7.4): 2.6015985
• Log P: 4.986668
• 摩尔折射率: 132.9742 cm^3
• 极化性: 50.278164 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.41
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 4