N-ethyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 592999
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1c2CN(C(=O)NCC)CCc2ccc1)N1CCN(CC1)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H26N4O3S/c1-3-18-17(22)20-8-7-14-5-4-6-16(15(14)13-20)25(23,24)21-11-9-19(2)10-12-21/h4-6H,3,7-13H2,1-2H3,(H,18,22)
• InChIKey: ZKMJMXVXASJCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-ethyl-8-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-ethyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.695134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2899404
• LogD (pH = 7.4): 0.31192216
• Log P: 0.3288664
• 摩尔折射率: 98.5049 cm^3
• 极化性: 38.292217 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2