N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 852973
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: S(=O)(=O)(NCC1CN(Cc2n(ccn2)CC)CCC1)Cc1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-2-23-12-10-20-19(23)15-22-11-6-9-18(14-22)13-21-26(24,25)16-17-7-4-3-5-8-17/h3-5,7-8,10,12,18,21H,2,6,9,11,13-16H2,1H3
• InChIKey: WYRIBRNZSNDWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6137495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2368755
• LogD (pH = 7.4): 1.2767814
• Log P: 1.353706
• Molar Refractivity: 104.41 cm^3
• Polarizability: 41.174095 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -3.52
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6