2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-6-methylphenol

• ChemBase ID: 321613
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(c(ccc1)C)O
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-6-4-7-18(19(16)26)21(27)25-13-8-17(9-14-25)20-22-10-15-24(20)12-5-11-23(2)3/h4,6-7,10,15,17,26H,5,8-9,11-14H2,1-3H3
• InChIKey: SVGMIMPZPUDVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-6-methylphenol
• IUPAC Traditional name: 2-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-6-methylphenol
• Synonyms: 2-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-6-methylphenol

CALCULATED PROPERTIES

JChem

• Log P: 1.5737127
• Molar Refractivity: 108.9248 cm^3
• Polarizability: 41.07073 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.521896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3489876
• LogD (pH = 7.4): 0.5882059

供应商提供(Chembridge)

• Log P: 1.41
• LOG S: -2.52
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1