methyl[(3-{2-[4-(quinoline-8-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 558166
• 分子式: C28H32N4O3S2
• 平均质量: 536.70868
• 单一同位素质量: 536.1915829
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C28H32N4O3S2/c1-30(22-26-10-5-19-36-26)21-23-6-2-9-25(20-23)35-18-17-31-13-15-32(16-14-31)37(33,34)27-11-3-7-24-8-4-12-29-28(24)27/h2-12,19-20H,13-18,21-22H2,1H3
• InChIKey: QMEFBAIHXLCCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{2-[4-(quinoline-8-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(3-{2-[4-(quinoline-8-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(3-{2-[4-(8-quinolinylsulfonyl)-1-piperazinyl]ethoxy}phenyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.83364
• LogD (pH = 7.4): 3.2377183
• Log P: 4.254204
• 摩尔折射率: 148.5781 cm^3
• 极化性: 59.633503 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: 4.72
• LOG S: -3.14
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9