2-(1-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)ethan-1-ol

• ChemBase ID: 573826
• Molecular Formular: C21H31N3O4S
• Molecular Mass: 421.55354
• Monoisotopic Mass: 421.20352749
• SMILES: c1(n(c(cn1)CN1CCC(CC1)CCO)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCC(CC1)CCO
• InChI: InChI=1S/C21H31N3O4S/c1-28-13-14-29(26,27)21-22-15-20(24(21)16-19-5-3-2-4-6-19)17-23-10-7-18(8-11-23)9-12-25/h2-6,15,18,25H,7-14,16-17H2,1H3
• InChIKey: RYMBMIQUKLIWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}piperidin-4-yl)ethanol
• Synonyms: 2-[1-({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.086569
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.95232475
• LogD (pH = 7.4): 1.4281942
• Log P: 1.4393704
• Molar Refractivity: 114.1864 cm^3
• Polarizability: 45.03072 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.75
• LOG S: -2.1
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 9