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

• ChemBase编号: 661415
• 分子式: C25H29F2N3O3S2
• 平均质量: 521.6428664
• 单一同位素质量: 521.16184024
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C25H29F2N3O3S2/c1-28(19-23-6-3-15-34-23)18-20-4-2-5-22(16-20)33-14-13-29-9-11-30(12-10-29)35(31,32)25-8-7-21(26)17-24(25)27/h2-8,15-17H,9-14,18-19H2,1H3
• InChIKey: KUXQZXGKHFJMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(2,4-difluorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(2,4-difluorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(2,4-difluorophenyl)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): 1.140907
• LogD (pH = 7.4): 3.373572
• Log P: 4.3819532
• 摩尔折射率: 135.0896 cm^3
• 极化性: 52.388447 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: 5.01
• LOG S: -3.26
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9