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

• ChemBase ID: 713487
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)OC(C)C)CCC1
• Canonical SMILES: CC(OC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4O2/c1-14(2)24-18(23)22-9-4-6-16(13-22)17-20-8-10-21(17)12-15-5-3-7-19-11-15/h3,5,7-8,10-11,14,16H,4,6,9,12-13H2,1-2H3
• InChIKey: OMUFTPGVKVNHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1556133
• LogD (pH = 7.4): 1.9411905
• Log P: 1.970419
• Molar Refractivity: 91.4404 cm^3
• Polarizability: 35.349148 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -1.3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5