1-(piperidin-1-yl)-3-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 381297
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1(c2nccnc2)CCN(Cc2ccc(OCC(CN3CCCCC3)O)cc2)CC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C23H33N5O2/c29-21(18-26-10-2-1-3-11-26)19-30-22-6-4-20(5-7-22)17-27-12-14-28(15-13-27)23-16-24-8-9-25-23/h4-9,16,21,29H,1-3,10-15,17-19H2
• InChIKey: SDFIAQOWDGMOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-3-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(piperidin-1-yl)-3-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(1-piperidinyl)-3-(4-{[4-(2-pyrazinyl)-1-piperazinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.899015
• LogD (pH = 7.4): 0.25211188
• Log P: 1.8929995
• 摩尔折射率: 119.7358 cm^3
• 极化性: 46.09761 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.65
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8