N-[(5-methylfuran-2-yl)methyl]-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanamide

• ChemBase ID: 841940
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H24N4O4S/c1-13-4-6-15(25-13)9-18-17(22)7-5-14-3-2-8-21(12-14)26(23,24)16-10-19-20-11-16/h4,6,10-11,14H,2-3,5,7-9,12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: WOCPNTFITQBMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.898461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5160407
• LogD (pH = 7.4): 0.51469594
• Log P: 0.5160618
• Molar Refractivity: 98.0498 cm^3
• Polarizability: 37.791325 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -2.97
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 6