1-(2-fluorophenyl)-4-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 585843
• 分子式: C25H30FN5
• 平均质量: 419.5376032
• 单一同位素质量: 419.24852421
• SMILES: n1(nccc1)c1ccc(CN2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)cc1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H30FN5/c26-24-6-1-2-7-25(24)30-17-15-29(16-18-30)23-5-3-13-28(20-23)19-21-8-10-22(11-9-21)31-14-4-12-27-31/h1-2,4,6-12,14,23H,3,5,13,15-20H2
• InChIKey: SCFVVOFWRWKQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(2-fluorophenyl)-4-{1-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0080827
• LogD (pH = 7.4): 2.5562577
• Log P: 4.365612
• 摩尔折射率: 124.9577 cm^3
• 极化性: 47.809464 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.67
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5