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

• ChemBase编号: 738052
• 分子式: C25H30ClN3O3S2
• 平均质量: 520.107
• 单一同位素质量: 519.14171152
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C25H30ClN3O3S2/c1-27(20-24-8-4-16-33-24)19-21-5-2-7-23(17-21)32-15-14-28-10-12-29(13-11-28)34(30,31)25-9-3-6-22(26)18-25/h2-9,16-18H,10-15,19-20H2,1H3
• InChIKey: VSRTUVSDRRMHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(3-chlorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(3-chlorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(3-chlorophenyl)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): 1.3873426
• LogD (pH = 7.4): 3.6893325
• Log P: 4.700594
• 摩尔折射率: 139.4616 cm^3
• 极化性: 54.88698 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: 5.43
• LOG S: -3.49
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9