[(3-{2-[4-(2-fluorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 318846
• 分子式: C25H30FN3O3S2
• 平均质量: 503.6524032
• 单一同位素质量: 503.17126206
• SMILES: S(=O)(=O)(c1c(F)cccc1)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C25H30FN3O3S2/c1-27(20-23-8-5-17-33-23)19-21-6-4-7-22(18-21)32-16-15-28-11-13-29(14-12-28)34(30,31)25-10-3-2-9-24(25)26/h2-10,17-18H,11-16,19-20H2,1H3
• InChIKey: ATVFOFGIVOHLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(2-fluorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(2-fluorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(2-fluorophenyl)sulfonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98149335
• LogD (pH = 7.4): 3.230244
• Log P: 4.239251
• 摩尔折射率: 134.8732 cm^3
• 极化性: 52.682167 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.86
• LOG S: -2.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9