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

• ChemBase编号: 477022
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(N2CCN(Cc3c(OCC(CN4CCCCC4)O)cccc3)CC2)ncccn1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H33N5O2/c29-21(18-26-11-4-1-5-12-26)19-30-22-8-3-2-7-20(22)17-27-13-15-28(16-14-27)23-24-9-6-10-25-23/h2-3,6-10,21,29H,1,4-5,11-19H2
• InChIKey: CCBFXHAYSPSUJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0447896
• LogD (pH = 7.4): 0.94852376
• Log P: 2.4891624
• 摩尔折射率: 120.3464 cm^3
• 极化性: 46.101166 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: -2.83
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8