1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 597331
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H28N4/c1-17-6-4-7-18(14-17)24-13-9-21-20(24)16-22-10-5-8-19(15-22)23-11-2-3-12-23/h4,6-7,9,13-14,19H,2-3,5,8,10-12,15-16H2,1H3
• InChIKey: NJIZLRCAGWQPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5376372
• LogD (pH = 7.4): 0.8045443
• Log P: 3.1544015
• Molar Refractivity: 109.6886 cm^3
• Polarizability: 39.239605 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -2.64
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4