[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 864860
• Molecular Formular: C27H37N5
• Molecular Mass: 431.61618
• Monoisotopic Mass: 431.30489621
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H37N5/c1-4-27-29-22(3)26(30-27)20-32(18-24-9-7-13-28-16-24)17-23-11-14-31(15-12-23)19-25-10-6-5-8-21(25)2/h5-10,13,16,23H,4,11-12,14-15,17-20H2,1-3H3,(H,29,30)
• InChIKey: JKCHLLIRQSCGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1093946
• LogD (pH = 7.4): 1.2380369
• Log P: 3.9032464
• Molar Refractivity: 133.4707 cm^3
• Polarizability: 51.50712 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.01
• LOG S: -3.85
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8