N,N-diethyl-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]aniline

• ChemBase ID: 731849
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2ccc(N(CC)CC)cc2)CC1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CC)CC
• InChI: InChI=1S/C21H30N4O/c1-4-23(5-2)19-9-7-18(8-10-19)21(26)25-14-11-17(12-15-25)20-22-13-16-24(20)6-3/h7-10,13,16-17H,4-6,11-12,14-15H2,1-3H3
• InChIKey: DSZHIHNVADPHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]aniline
• IUPAC Traditional name: N,N-diethyl-4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]aniline
• Synonyms: N,N-diethyl-4-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2375646
• LogD (pH = 7.4): 2.9165194
• Log P: 2.9476788
• Molar Refractivity: 107.6926 cm^3
• Polarizability: 40.153057 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.59
• LOG S: -4.0
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6