N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide

• ChemBase编号: 602661
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2n(ccn2)C)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C20H25N5O2S/c1-24-12-10-21-19(24)15-25-11-4-5-16(14-25)13-23-28(26,27)18-8-2-6-17-7-3-9-22-20(17)18/h2-3,6-10,12,16,23H,4-5,11,13-15H2,1H3
• InChIKey: SZCYPJPCYDBFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• IUPAC传统名: N-({1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• 别名: N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.519106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3722902
• LogD (pH = 7.4): 1.3275316
• Log P: 1.3924165
• 摩尔折射率: 108.9953 cm^3
• 极化性: 44.076874 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5