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

• ChemBase编号: 790527
• 分子式: C28H32N4O3S2
• 平均质量: 536.70868
• 单一同位素质量: 536.1915829
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1sccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C28H32N4O3S2/c1-30(22-24-8-11-27-25(20-24)4-2-12-29-27)21-23-6-9-26(10-7-23)35-18-17-31-13-15-32(16-14-31)37(33,34)28-5-3-19-36-28/h2-12,19-20H,13-18,21-22H2,1H3
• InChIKey: CHYPOQVHPAPVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-6-ylmethyl)[(4-{2-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(quinolin-6-ylmethyl)[(4-{2-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(6-quinolinyl)-N-(4-{2-[4-(2-thienylsulfonyl)-1-piperazinyl]ethoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9433342
• LogD (pH = 7.4): 3.0225286
• Log P: 4.2877603
• 摩尔折射率: 147.9539 cm^3
• 极化性: 59.65235 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: 4.68
• LOG S: -3.4
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9