3-(2-methyl-1H-imidazol-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 576461
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: n1(c(ncc1)C)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCn1ccnc1C)C
• InChI: InChI=1S/C23H34N4O/c1-18(2)15-20-6-8-21(9-7-20)16-26-12-4-5-22(17-26)25-23(28)10-13-27-14-11-24-19(27)3/h6-9,11,14,18,22H,4-5,10,12-13,15-17H2,1-3H3,(H,25,28)
• InChIKey: PDMIBAOMMQMBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.667857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37680048
• LogD (pH = 7.4): 2.1654656
• Log P: 3.231506
• Molar Refractivity: 114.4878 cm^3
• Polarizability: 44.37621 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -4.48
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7