3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 688283
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3ncc(nc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H24N4O4S/c1-14-11-21-16(12-20-14)13-22-19(24)15-4-3-5-18(10-15)27-17-6-8-23(9-7-17)28(2,25)26/h3-5,10-12,17H,6-9,13H2,1-2H3,(H,22,24)
• InChIKey: IBQLLUGBXPKGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.393145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8594147
• LogD (pH = 7.4): -0.85939974
• Log P: -0.8593995
• 摩尔折射率: 104.1877 cm^3
• 极化性: 40.933414 Å^3
• 极化表面积: 101.49 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: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -4.48
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5