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

• ChemBase编号: 551157
• 分子式: C26H28F3N5O2
• 平均质量: 499.5280296
• 单一同位素质量: 499.21950982
• SMILES: C(c1c(C(=O)NCCCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C26H28F3N5O2/c27-26(28,29)23-6-2-1-5-22(23)24(35)30-13-4-18-36-21-9-7-20(8-10-21)19-33-14-16-34(17-15-33)25-31-11-3-12-32-25/h1-3,5-12H,4,13-19H2,(H,30,35)
• InChIKey: QNSMZVCOWUHXDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3840058
• LogD (pH = 7.4): 3.8604918
• Log P: 4.064332
• 摩尔折射率: 133.126 cm^3
• 极化性: 48.91762 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9