6-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]hexan-1-ol

• ChemBase ID: 696881
• Molecular Formular: C15H27N3O
• Molecular Mass: 265.39438
• Monoisotopic Mass: 265.2154125
• SMILES: c1(C2CN(CCC2)CCCCCCO)n(ccn1)C
• Canonical SMILES: OCCCCCCN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C15H27N3O/c1-17-11-8-16-15(17)14-7-6-10-18(13-14)9-4-2-3-5-12-19/h8,11,14,19H,2-7,9-10,12-13H2,1H3
• InChIKey: MJKUTAZYYXOFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]hexan-1-ol
• IUPAC Traditional name: 6-[3-(1-methylimidazol-2-yl)piperidin-1-yl]hexan-1-ol
• Synonyms: 6-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-1-hexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2458832
• LogD (pH = 7.4): -0.44705102
• Log P: 1.6204076
• Molar Refractivity: 78.9268 cm^3
• Polarizability: 30.49808 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -1.12
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7