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

• ChemBase ID: 715153
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C2CN(C(=O)c3cc(O)ccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C20H28N4O2/c1-22(2)10-5-12-23-13-9-21-19(23)17-7-4-11-24(15-17)20(26)16-6-3-8-18(25)14-16/h3,6,8-9,13-14,17,25H,4-5,7,10-12,15H2,1-2H3
• InChIKey: HVBLDLBXYXMSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.761522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3617394
• LogD (pH = 7.4): -0.48234314
• Log P: 0.6623362
• Molar Refractivity: 103.7296 cm^3
• Polarizability: 39.303623 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -1.77
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6