N-(propan-2-yl)-3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 535917
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)21-18(24)23-10-5-6-15(12-23)17-20-9-11-22(17)13-16-7-3-4-8-19-16/h3-4,7-9,11,14-15H,5-6,10,12-13H2,1-2H3,(H,21,24)
• InChIKey: AIRSPLRUQPTPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-isopropyl-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-isopropyl-3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.907181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5825806
• LogD (pH = 7.4): 1.2953941
• Log P: 1.3227303
• Molar Refractivity: 92.868 cm^3
• Polarizability: 35.78878 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -1.27
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4