4-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 847805
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C2CN(C(=O)c3ccc(N(C)C)cc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H30N4O/c1-4-5-13-24-15-12-22-20(24)18-7-6-14-25(16-18)21(26)17-8-10-19(11-9-17)23(2)3/h8-12,15,18H,4-7,13-14,16H2,1-3H3
• InChIKey: HNAAIPZHKVNJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline
• Synonyms: (4-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6853442
• LogD (pH = 7.4): 3.3280938
• Log P: 3.3570616
• Molar Refractivity: 107.1664 cm^3
• Polarizability: 40.15322 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: 2.64
• LOG S: -4.04
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6