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

• ChemBase ID: 558337
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-6-4-8-17(18(15)25)20(26)24-10-5-7-16(14-24)19-21-9-11-23(19)13-12-22(2)3/h4,6,8-9,11,16,25H,5,7,10,12-14H2,1-3H3
• InChIKey: BACXCGIOSPSVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3953905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.661862
• LogD (pH = 7.4): 1.2847885
• Log P: 2.010757
• Molar Refractivity: 103.9054 cm^3
• Polarizability: 39.229736 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.28
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5