4-(2-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 710662
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: c1(S(=O)(=O)N2C(CCc3ccc(cc3)O)CCCC2)nc(n(c1)C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C18H25N3O3S/c1-14-19-18(13-20(14)2)25(23,24)21-12-4-3-5-16(21)9-6-15-7-10-17(22)11-8-15/h7-8,10-11,13,16,22H,3-6,9,12H2,1-2H3
• InChIKey: CZACZHKEFAHGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-{2-[1-(1,2-dimethylimidazol-4-ylsulfonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-(2-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9104347
• LogD (pH = 7.4): 2.9102156
• Log P: 2.9136279
• Molar Refractivity: 98.3767 cm^3
• Polarizability: 38.33203 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -2.81
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4