N-{[1-(5-hydroxypyrazine-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 314343
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2ncc(nc2)O)CCC1)Cc1ccccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O4S/c23-17-11-19-16(10-20-17)18(24)22-8-4-7-15(12-22)9-21-27(25,26)13-14-5-2-1-3-6-14/h1-3,5-6,10-11,15,21H,4,7-9,12-13H2,(H,20,23)
• InChIKey: OJVANFIJQKQAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-hydroxypyrazine-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(5-hydroxypyrazine-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({1-[(5-hydroxypyrazin-2-yl)carbonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.64597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4164887
• LogD (pH = 7.4): 0.41412237
• Log P: 0.41651896
• 摩尔折射率: 100.4206 cm^3
• 极化性: 39.12033 Å^3
• 极化表面积: 112.49 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: 2
• Log P: -0.14
• LOG S: -3.24
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5