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

• ChemBase ID: 579020
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-7-4-9-18(19(16)26)21(27)25-12-5-8-17(15-25)20-22-10-14-24(20)13-6-11-23(2)3/h4,7,9-10,14,17,26H,5-6,8,11-13,15H2,1-3H3
• InChIKey: QQLFBQVCCAZMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.521299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1793263
• LogD (pH = 7.4): 0.7460002
• Log P: 1.729496
• Molar Refractivity: 108.7708 cm^3
• Polarizability: 41.070633 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: 1.46
• LOG S: -2.57
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6