N-[(2-methylphenyl)methyl]-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}acetamide

• ChemBase ID: 443888
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(n(ccn1)C(C)C)C1CCN(CC(=O)NCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)c1nccn1C(C)C)NCc1ccccc1C
• InChI: InChI=1S/C21H30N4O/c1-16(2)25-13-10-22-21(25)18-8-11-24(12-9-18)15-20(26)23-14-19-7-5-4-6-17(19)3/h4-7,10,13,16,18H,8-9,11-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: AVSCNJQYSQNFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylphenyl)methyl]-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• Synonyms: 2-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-N-(2-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0741062
• LogD (pH = 7.4): 2.219157
• Log P: 2.5941367
• Molar Refractivity: 105.7012 cm^3
• Polarizability: 40.607246 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.1
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6