3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 497115
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C22H32N4O2/c1-4-26-13-11-23-21(26)16-25-12-5-6-18(15-25)7-10-22(27)24-20-9-8-19(28-3)14-17(20)2/h8-9,11,13-14,18H,4-7,10,12,15-16H2,1-3H3,(H,24,27)
• InChIKey: RXMNQJOYYBUXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2100799
• LogD (pH = 7.4): 2.7143016
• Log P: 3.0241096
• Molar Refractivity: 113.7905 cm^3
• Polarizability: 43.187088 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -4.18
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6