2-(1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 782815
• Molecular Formular: C19H35N3O4S
• Molecular Mass: 401.5639
• Monoisotopic Mass: 401.23482762
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1C(CCO)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCCCC1CCO
• InChI: InChI=1S/C19H35N3O4S/c1-16(2)8-13-27(24,25)19-20-14-18(22(19)10-12-26-3)15-21-9-5-4-6-17(21)7-11-23/h14,16-17,23H,4-13,15H2,1-3H3
• InChIKey: ZOVWULWBOGTXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0539651
• LogD (pH = 7.4): 1.4521333
• Log P: 1.460531
• Molar Refractivity: 108.1592 cm^3
• Polarizability: 42.81587 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.15
• LOG S: -1.86
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 9