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

• ChemBase ID: 847631
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCN(C)C)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C21H30N4O2/c1-16-18(8-4-9-19(16)26)21(27)25-12-5-7-17(15-25)20-22-10-14-24(20)13-6-11-23(2)3/h4,8-10,14,17,26H,5-7,11-13,15H2,1-3H3
• InChIKey: CRUXKAZTFLHMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.128149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8626853
• LogD (pH = 7.4): -0.025780348
• Log P: 1.3203379
• Molar Refractivity: 108.7708 cm^3
• Polarizability: 41.06945 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: 1.11
• LOG S: -2.27
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6