3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 596482
• Molecular Formular: C21H30FN5O
• Molecular Mass: 387.4942032
• Monoisotopic Mass: 387.24343883
• SMILES: c1(C2CN(C(=O)NCc3c(F)cccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C21H30FN5O/c1-25(2)11-6-13-26-14-10-23-20(26)18-8-5-12-27(16-18)21(28)24-15-17-7-3-4-9-19(17)22/h3-4,7,9-10,14,18H,5-6,8,11-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: VCDXKCAHHFKKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• Synonyms: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-(2-fluorobenzyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1764154
• LogD (pH = 7.4): -0.3629936
• Log P: 1.906854
• Molar Refractivity: 109.4806 cm^3
• Polarizability: 41.553333 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.61
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7