7-[(4-methylpiperazin-1-yl)sulfonyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 568839
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2CN(C(=O)NCCC)CCc2cc1
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H28N4O3S/c1-3-7-19-18(23)21-8-6-15-4-5-17(13-16(15)14-21)26(24,25)22-11-9-20(2)10-12-22/h4-5,13H,3,6-12,14H2,1-2H3,(H,19,23)
• InChIKey: ANXIXXQZPVSCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methylpiperazin-1-yl)sulfonyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-(4-methylpiperazin-1-ylsulfonyl)-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-[(4-methylpiperazin-1-yl)sulfonyl]-N-propyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.581899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22170363
• LogD (pH = 7.4): 0.8338893
• Log P: 0.8513888
• 摩尔折射率: 103.0289 cm^3
• 极化性: 40.12749 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3