2,6-dimethyl-8-{[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}octan-2-ol

• ChemBase ID: 545748
• Molecular Formular: C17H33N3O
• Molecular Mass: 295.46342
• Monoisotopic Mass: 295.26236269
• SMILES: n1(c(ncc1)C)CCCNCCC(CCCC(O)(C)C)C
• Canonical SMILES: CC(CCNCCCn1ccnc1C)CCCC(O)(C)C
• InChI: InChI=1S/C17H33N3O/c1-15(7-5-9-17(3,4)21)8-11-18-10-6-13-20-14-12-19-16(20)2/h12,14-15,18,21H,5-11,13H2,1-4H3
• InChIKey: SAFBJMPFHZSTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-8-{[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}octan-2-ol
• IUPAC Traditional name: 2,6-dimethyl-8-{[3-(2-methylimidazol-1-yl)propyl]amino}octan-2-ol
• Synonyms: 2,6-dimethyl-8-{[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}-2-octanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.53077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.146957
• LogD (pH = 7.4): -1.0709796
• Log P: 2.10217
• Molar Refractivity: 89.1509 cm^3
• Polarizability: 34.918114 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -2.36
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 11