(1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 669742
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(n(c(cn1)CN1CC(CO)CCC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCC1CCCN(C1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C21H31N3O3S/c1-2-28(26,27)21-22-14-20(16-23-12-6-11-19(15-23)17-25)24(21)13-7-10-18-8-4-3-5-9-18/h3-5,8-9,14,19,25H,2,6-7,10-13,15-17H2,1H3
• InChIKey: MSQNFMNAAZZMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9118427
• LogD (pH = 7.4): 2.2448912
• Log P: 2.2513256
• Molar Refractivity: 112.8843 cm^3
• Polarizability: 44.250996 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: 2.31
• LOG S: -2.88
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8