1-{[2-(furan-2-yl)phenyl]methyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase ID: 442139
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(Cc2c(c3occc3)cccc2)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1ccccc1c1ccco1
• InChI: InChI=1S/C22H27N3O/c1-18-23-12-15-24(18)14-11-20-8-4-5-13-25(20)17-19-7-2-3-9-21(19)22-10-6-16-26-22/h2-3,6-7,9-10,12,15-16,20H,4-5,8,11,13-14,17H2,1H3
• InChIKey: KVYWKXMZZZJVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(furan-2-yl)phenyl]methyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{[2-(furan-2-yl)phenyl]methyl}-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• Synonyms: 1-[2-(2-furyl)benzyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6294563
• LogD (pH = 7.4): 1.3687121
• Log P: 3.622199
• Molar Refractivity: 105.1866 cm^3
• Polarizability: 41.814903 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.73
• LOG S: -3.93
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 6