2-ethyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 710527
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2c(CC)cccc2)CCC1
• Canonical SMILES: CCc1ccccc1C(=O)NCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H28N4O/c1-3-17-8-4-5-9-18(17)20(25)21-11-16-7-6-10-24(12-16)13-19-15(2)22-14-23-19/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ILCZJJDJLGFXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2-ethyl-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 2-ethyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4302226
• LogD (pH = 7.4): 1.4251947
• Log P: 2.1918902
• Molar Refractivity: 101.882 cm^3
• Polarizability: 38.627804 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.55
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6