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

• ChemBase ID: 769182
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: n1(c(ncc1)C)CC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N3/c1-17-20-11-14-22(17)16-19-10-6-13-21(15-19)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,11,14,19H,5-6,9-10,12-13,15-16H2,1H3
• InChIKey: CJLROCJWBNDUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1331437
• LogD (pH = 7.4): 0.6996703
• Log P: 3.188183
• Molar Refractivity: 92.4891 cm^3
• Polarizability: 35.75171 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.2
• LOG S: -3.09
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6