butyl 3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase ID: 489980
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)OCCCC)CCC1
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-13-25-19(24)23-11-6-7-16(14-23)18-21-10-12-22(18)15-17-8-4-5-9-20-17/h4-5,8-10,12,16H,2-3,6-7,11,13-15H2,1H3
• InChIKey: KKSDENPGXRAZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC Traditional name: butyl 3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• Synonyms: butyl 3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8622645
• LogD (pH = 7.4): 2.5750716
• Log P: 2.602407
• Molar Refractivity: 95.6244 cm^3
• Polarizability: 37.18906 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -2.02
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7