N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide

• ChemBase编号: 746638
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2oc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C21H25N3O3S/c1-16-9-10-19(27-16)15-24-12-4-5-17(14-24)13-23-28(25,26)20-8-2-6-18-7-3-11-22-21(18)20/h2-3,6-11,17,23H,4-5,12-15H2,1H3
• InChIKey: NKRLOUMIVXPOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)quinoline-8-sulfonamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}methyl)-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.526367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22170837
• LogD (pH = 7.4): 1.9436632
• Log P: 2.348869
• 摩尔折射率: 109.3574 cm^3
• 极化性: 44.130344 Å^3
• 极化表面积: 75.44 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: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.38
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5