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

• ChemBase ID: 468953
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)OCCCC)CCC1
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-12-25-19(24)23-10-5-7-17(15-23)18-21-9-11-22(18)14-16-6-4-8-20-13-16/h4,6,8-9,11,13,17H,2-3,5,7,10,12,14-15H2,1H3
• InChIKey: NIJLIWBQQFXCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7061293
• LogD (pH = 7.4): 2.4917064
• Log P: 2.520935
• Molar Refractivity: 96.1466 cm^3
• Polarizability: 37.188187 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