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

• ChemBase编号: 787209
• 分子式: C26H32ClN3O3S2
• 平均质量: 534.13358
• 单一同位素质量: 533.15736158
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1)c1c(c(Cl)ccc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C26H32ClN3O3S2/c1-21-25(27)9-4-10-26(21)35(31,32)30-13-11-29(12-14-30)15-16-33-23-7-3-6-22(18-23)19-28(2)20-24-8-5-17-34-24/h3-10,17-18H,11-16,19-20H2,1-2H3
• InChIKey: VTJVWNYBJCOLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(3-chloro-2-methylbenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(3-chloro-2-methylbenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(3-chloro-2-methylphenyl)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): 1.8905118
• LogD (pH = 7.4): 4.2023063
• Log P: 5.214015
• 摩尔折射率: 144.5028 cm^3
• 极化性: 56.650097 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: 5.93
• LOG S: -3.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9