7-[(4-methylpiperazin-1-yl)sulfonyl]-2-(1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 604789
• 分子式: C18H22N4O3S2
• 平均质量: 406.52228
• 单一同位素质量: 406.11333258
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2CN(C(=O)c3ncsc3)CCc2cc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C18H22N4O3S2/c1-20-6-8-22(9-7-20)27(24,25)16-3-2-14-4-5-21(11-15(14)10-16)18(23)17-12-26-13-19-17/h2-3,10,12-13H,4-9,11H2,1H3
• InChIKey: ZWAUATUVVDIMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methylpiperazin-1-yl)sulfonyl]-2-(1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-(4-methylpiperazin-1-ylsulfonyl)-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 7-[(4-methylpiperazin-1-yl)sulfonyl]-2-(1,3-thiazol-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3510514
• LogD (pH = 7.4): 0.9632456
• Log P: 0.98074543
• 摩尔折射率: 105.6898 cm^3
• 极化性: 40.68047 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.82
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2