2,3-dimethoxy-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide

• ChemBase编号: 375291
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(c(c(OC)ccc1)OC)C(=O)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H33N5O4/c1-34-24-7-3-6-23(25(24)35-2)26(33)28-14-5-19-36-22-10-8-21(9-11-22)20-31-15-17-32(18-16-31)27-29-12-4-13-30-27/h3-4,6-13H,5,14-20H2,1-2H3,(H,28,33)
• InChIKey: KFHONXPUYGXCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• IUPAC传统名: 2,3-dimethoxy-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• 别名: 2,3-dimethoxy-N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.824491
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.190815
• LogD (pH = 7.4): 2.6673007
• Log P: 2.8711412
• 摩尔折射率: 140.0787 cm^3
• 极化性: 52.947803 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.17
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 9