N-({1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide

• ChemBase编号: 781416
• 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(Cc2nc[nH]c2C)CCC1
• Canonical SMILES: Cc1[nH]cnc1CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C20H25N5O2S/c1-15-18(23-14-22-15)13-25-10-4-5-16(12-25)11-24-28(26,27)19-8-2-6-17-7-3-9-21-20(17)19/h2-3,6-9,14,16,24H,4-5,10-13H2,1H3,(H,22,23)
• InChIKey: WPFUDRQUHLERPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• IUPAC传统名: N-({1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• 别名: N-({1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.520711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05791538
• LogD (pH = 7.4): 1.1619987
• Log P: 1.3766072
• 摩尔折射率: 109.3991 cm^3
• 极化性: 44.079567 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.28
• LOG S: -2.2
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5