1-[3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)phenyl]ethan-1-one

• ChemBase ID: 711514
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C2CN(C(=O)c3cc(C(=O)C)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H28N4O2/c1-16(26)17-6-4-7-18(14-17)21(27)25-10-5-8-19(15-25)20-22-9-11-24(20)13-12-23(2)3/h4,6-7,9,11,14,19H,5,8,10,12-13,15H2,1-3H3
• InChIKey: SEMOXIYBTJVMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883393
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9833713
• LogD (pH = 7.4): -0.02789836
• Log P: 1.5014107
• Molar Refractivity: 107.2861 cm^3
• Polarizability: 40.59176 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -2.31
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6