N-[1-(benzenesulfonyl)piperidin-4-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 668528
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Cn2c(=O)nccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H20N4O4S/c22-16(13-20-10-4-9-18-17(20)23)19-14-7-11-21(12-8-14)26(24,25)15-5-2-1-3-6-15/h1-6,9-10,14H,7-8,11-13H2,(H,19,22)
• InChIKey: KLKBYFNYZGCTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(benzenesulfonyl)piperidin-4-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[1-(benzenesulfonyl)piperidin-4-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: 2-(2-oxopyrimidin-1(2H)-yl)-N-[1-(phenylsulfonyl)piperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.658702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6647483
• LogD (pH = 7.4): -0.66474825
• Log P: -0.66474825
• Molar Refractivity: 96.2513 cm^3
• Polarizability: 37.380676 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -3.19
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 4