{[4-(2-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 619036
• 分子式: C28H31ClN4O3S2
• 平均质量: 571.15374
• 单一同位素质量: 570.15261055
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C28H31ClN4O3S2/c1-31(21-23-6-9-26-24(19-23)3-2-12-30-26)20-22-4-7-25(8-5-22)36-18-17-32-13-15-33(16-14-32)38(34,35)28-11-10-27(29)37-28/h2-12,19H,13-18,20-21H2,1H3
• InChIKey: MUCDNCKLDRACOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{2-[4-(5-chlorothiophen-2-ylsulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[4-(2-{4-[(5-chloro-2-thienyl)sulfonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7624942
• LogD (pH = 7.4): 3.7938657
• Log P: 5.0578012
• 摩尔折射率: 151.9186 cm^3
• 极化性: 61.57841 Å^3
• 极化表面积: 65.98 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: 7
• 质子供体: 0
• Log P: 5.41
• LOG S: -4.23
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9