3-(1-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-ol

• ChemBase ID: 513799
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(n(c(cn1)CN1CC(CCC1)CCCO)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCCCC1CCCN(C1)Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C21H31N3O3S/c1-2-28(26,27)21-22-14-20(24(21)16-19-8-4-3-5-9-19)17-23-12-6-10-18(15-23)11-7-13-25/h3-5,8-9,14,18,25H,2,6-7,10-13,15-17H2,1H3
• InChIKey: QFAPTRFVPOYMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-{[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}piperidin-3-yl)propan-1-ol
• Synonyms: 3-(1-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.785255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6415459
• LogD (pH = 7.4): 2.3427598
• Log P: 2.3656762
• Molar Refractivity: 112.8291 cm^3
• Polarizability: 44.32599 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -2.79
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8