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

• ChemBase编号: 336883
• 分子式: C25H30FN5
• 平均质量: 419.5376032
• 单一同位素质量: 419.24852421
• SMILES: n1(ncc(c1)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1)c1ccccc1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H30FN5/c26-24-10-4-5-11-25(24)30-15-13-29(14-16-30)23-9-6-12-28(20-23)18-21-17-27-31(19-21)22-7-2-1-3-8-22/h1-5,7-8,10-11,17,19,23H,6,9,12-16,18,20H2
• InChIKey: AQAAOESVHFCTBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4189607
• LogD (pH = 7.4): 3.20524
• Log P: 4.365612
• 摩尔折射率: 124.9577 cm^3
• 极化性: 47.810024 Å^3
• 极化表面积: 27.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.72
• 极化表面积: 27.54 Å^2