3-[1-(1H-imidazole-5-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 785395
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(c1[nH]cnc1)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C20H26N4O3/c1-27-17-6-2-4-16(10-17)11-22-19(25)8-7-15-5-3-9-24(13-15)20(26)18-12-21-14-23-18/h2,4,6,10,12,14-15H,3,5,7-9,11,13H2,1H3,(H,21,23)(H,22,25)
• InChIKey: VGUGFKGMYYPGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-imidazole-5-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3H-imidazole-4-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(1H-imidazol-5-ylcarbonyl)piperidin-3-yl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.449135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.696664
• LogD (pH = 7.4): 0.83460104
• Log P: 0.84053916
• Molar Refractivity: 103.0378 cm^3
• Polarizability: 39.162773 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.38
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7