6-[1-(1-benzofuran-2-sulfonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 495316
• Molecular Formular: C17H17N3O4S
• Molecular Mass: 359.39958
• Monoisotopic Mass: 359.09397704
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)S(=O)(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H17N3O4S/c21-16-10-14(18-11-19-16)12-5-7-20(8-6-12)25(22,23)17-9-13-3-1-2-4-15(13)24-17/h1-4,9-12H,5-8H2,(H,18,19,21)
• InChIKey: NZCDEUZCPIOPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1-benzofuran-2-sulfonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-[1-(1-benzofuran-2-sulfonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• Synonyms: 6-[1-(1-benzofuran-2-ylsulfonyl)piperidin-4-yl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4296665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8597075
• LogD (pH = 7.4): 0.85618746
• Log P: 0.8597626
• Molar Refractivity: 92.3144 cm^3
• Polarizability: 36.829357 Å^3
• Polar Surface Area: 91.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.73
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 2