N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 466065
• 分子式: C28H32F3N3O4S
• 平均质量: 563.6315896
• 单一同位素质量: 563.20656218
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1)NCCOc1c(ccc(c1)CN1CCN(c2c(C)cccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1OCCNS(=O)(=O)c1cccc(c1)C(F)(F)F)CN1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H32F3N3O4S/c1-21-6-3-4-9-25(21)34-15-13-33(14-16-34)20-22-10-11-26(37-2)27(18-22)38-17-12-32-39(35,36)24-8-5-7-23(19-24)28(29,30)31/h3-11,18-19,32H,12-17,20H2,1-2H3
• InChIKey: YCYGQICLWLRFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-3-(trifluoromethyl)benzenesulfonamide
• 别名: N-[2-(2-methoxy-5-{[4-(2-methylphenyl)-1-piperazinyl]methyl}phenoxy)ethyl]-3-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.987331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4686236
• LogD (pH = 7.4): 5.059973
• Log P: 5.3602376
• 摩尔折射率: 146.2342 cm^3
• 极化性: 55.58832 Å^3
• 极化表面积: 71.11 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: 5.72
• LOG S: -6.38
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8