4-hydroxy-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-methylpiperidine-4-carboxamide

• ChemBase ID: 408616
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C(=O)(C1(CCN(CC1)C)O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H26N4O2/c1-22-12-8-19(25,9-13-22)18(24)21-17(16-5-3-2-4-6-16)7-11-23-14-10-20-15-23/h2-6,10,14-15,17,25H,7-9,11-13H2,1H3,(H,21,24)
• InChIKey: DRFBARAZJTXWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-methylpiperidine-4-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[3-(imidazol-1-yl)-1-phenylpropyl]-1-methylpiperidine-4-carboxamide
• Synonyms: 4-hydroxy-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.661347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9192595
• LogD (pH = 7.4): -0.6874801
• Log P: 0.38221982
• Molar Refractivity: 97.6444 cm^3
• Polarizability: 37.77427 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -2.0
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6