N-({1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 846246
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCc2occc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CCc1ccco1
• InChI: InChI=1S/C20H26N2O4S/c23-20(11-10-19-9-5-13-26-19)22-12-4-8-18(15-22)14-21-27(24,25)16-17-6-2-1-3-7-17/h1-3,5-7,9,13,18,21H,4,8,10-12,14-16H2
• InChIKey: XYMURVNORNWZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-({1-[3-(2-furyl)propanoyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5041913
• LogD (pH = 7.4): 1.5039573
• Log P: 1.5041945
• Molar Refractivity: 104.0093 cm^3
• Polarizability: 41.00862 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -4.0
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7