1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)piperidine

• ChemBase ID: 409128
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: c1(n(ccn1)C)CN1CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3/c1-20-13-11-19-18(20)15-21-12-5-8-17(14-21)10-9-16-6-3-2-4-7-16/h2-4,6-7,11,13,17H,5,8-10,12,14-15H2,1H3
• InChIKey: YHDKDDLIBMRPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)piperidine
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-3-(2-phenylethyl)piperidine
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0472059
• LogD (pH = 7.4): 2.7001076
• Log P: 3.3312953
• Molar Refractivity: 87.6898 cm^3
• Polarizability: 33.983418 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -3.68
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5