(1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 436392
• Molecular Formular: C18H33N3O3S
• Molecular Mass: 371.53792
• Monoisotopic Mass: 371.22426293
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(CO)CCC1)CCC(C)C
• Canonical SMILES: OCC1CCCN(C1)Cc1cnc(n1CCC(C)C)S(=O)(=O)C(C)C
• InChI: InChI=1S/C18H33N3O3S/c1-14(2)7-9-21-17(10-19-18(21)25(23,24)15(3)4)12-20-8-5-6-16(11-20)13-22/h10,14-16,22H,5-9,11-13H2,1-4H3
• InChIKey: YOAWRNXUACGVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidin-3-yl)methanol
• Synonyms: (1-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6343912
• LogD (pH = 7.4): 1.966886
• Log P: 1.9733049
• Molar Refractivity: 101.6737 cm^3
• Polarizability: 40.26672 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -2.08
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6