N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase ID: 700809
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(C/C(=C/c2occc2)/C)CCC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C17H26N2O3S/c1-14(10-16-5-3-9-22-16)12-19-8-2-4-15(13-19)11-18-23(20,21)17-6-7-17/h3,5,9-10,15,17-18H,2,4,6-8,11-13H2,1H3/b14-10+
• InChIKey: AUPRAQPYGIJMKW-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)cyclopropanesulfonamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)cyclopropanesulfonamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperidin-3-yl}methyl)cyclopropanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.240594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4796983
• LogD (pH = 7.4): 1.2009978
• Log P: 1.6253299
• Molar Refractivity: 92.1968 cm^3
• Polarizability: 36.35461 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -2.85
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6