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

• ChemBase编号: 351708
• 分子式: C26H29F3N4O3S
• 平均质量: 534.5936696
• 单一同位素质量: 534.19124647
• SMILES: S(=O)(=O)(c1ccc(C(F)(F)F)cc1)NCCCOc1ccc(CN2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)C(F)(F)F)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H29F3N4O3S/c27-26(28,29)22-7-11-24(12-8-22)37(34,35)31-14-3-19-36-23-9-5-21(6-10-23)20-32-15-17-33(18-16-32)25-4-1-2-13-30-25/h1-2,4-13,31H,3,14-20H2
• InChIKey: AHFYQFLFPDICHI-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]-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(trifluoromethyl)benzenesulfonamide
• 别名: N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.123224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3461282
• LogD (pH = 7.4): 4.1146293
• Log P: 4.441232
• 摩尔折射率: 137.7518 cm^3
• 极化性: 52.25645 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