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

• ChemBase编号: 332318
• 分子式: C26H29F3N4O3S
• 平均质量: 534.5936696
• 单一同位素质量: 534.19124647
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1)NCCCOc1ccc(CN2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)C(F)(F)F)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H29F3N4O3S/c27-26(28,29)22-5-3-6-24(19-22)37(34,35)31-13-4-18-36-23-10-8-21(9-11-23)20-32-14-16-33(17-15-32)25-7-1-2-12-30-25/h1-3,5-12,19,31H,4,13-18,20H2
• InChIKey: BKEVGUAGGPLISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(trifluoromethyl)benzenesulfonamide
• 别名: N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.994478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3461385
• LogD (pH = 7.4): 4.1143913
• Log P: 4.441232
• 摩尔折射率: 137.7518 cm^3
• 极化性: 52.256603 Å^3
• 极化表面积: 74.77 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: 6
• 质子供体: 1
• Log P: 5.32
• LOG S: -6.46
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9