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

• ChemBase编号: 623899
• 分子式: C25H28F3N5O3S
• 平均质量: 535.5817296
• 单一同位素质量: 535.18649544
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: FC(c1ccccc1S(=O)(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1)(F)F
• InChI: InChI=1S/C25H28F3N5O3S/c26-25(27,28)22-5-1-2-6-23(22)37(34,35)31-13-4-18-36-21-9-7-20(8-10-21)19-32-14-16-33(17-15-32)24-29-11-3-12-30-24/h1-3,5-12,31H,4,13-19H2
• InChIKey: DEJVNIYEAQNMFV-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)benzene-1-sulfonamide
• IUPAC传统名: N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(trifluoromethyl)benzenesulfonamide
• 别名: N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.897861
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1396153
• LogD (pH = 7.4): 3.6040173
• Log P: 3.7128794
• 摩尔折射率: 136.2055 cm^3
• 极化性: 51.41463 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.49
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9