1-[2-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 864842
• 分子式: C22H32FN5
• 平均质量: 385.5213832
• 单一同位素质量: 385.26417427
• SMILES: n1(ncc(c1)CN1C(CCN2CCN(CC2)C)CCCC1)c1ccc(cc1)F
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H32FN5/c1-25-12-14-26(15-13-25)11-9-21-4-2-3-10-27(21)17-19-16-24-28(18-19)22-7-5-20(23)6-8-22/h5-8,16,18,21H,2-4,9-15,17H2,1H3
• InChIKey: IDNJIKWFCAVGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]-4-methylpiperazine
• 别名: 1-[2-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8116913
• LogD (pH = 7.4): 0.5197552
• Log P: 2.97902
• 摩尔折射率: 113.9256 cm^3
• 极化性: 44.11962 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.82
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6