N-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 517751
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc3c(nc2C)cccc3)CC1)C
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H22N4O2S/c1-12-16(18-15-6-4-3-5-14(15)17-12)11-20-9-7-13(8-10-20)19-23(2,21)22/h3-6,13,19H,7-11H2,1-2H3
• InChIKey: VNPYHKYCDBFTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3079078
• LogD (pH = 7.4): -0.11232946
• Log P: -0.021619592
• 摩尔折射率: 88.489 cm^3
• 极化性: 36.810596 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.15
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3