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

• ChemBase编号: 619858
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C21H30FN5/c1-25-7-5-17(6-8-25)15-26-9-11-27(12-10-26)16-19-14-23-24-21(19)18-3-2-4-20(22)13-18/h2-4,13-14,17H,5-12,15-16H2,1H3,(H,23,24)
• InChIKey: OPKYVFKMMHEUOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.552369
• LogD (pH = 7.4): -0.48052073
• Log P: 2.7291307
• 摩尔折射率: 109.5879 cm^3
• 极化性: 42.966755 Å^3
• 极化表面积: 38.4 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: 1
• Log P: 1.82
• LOG S: -2.46
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5