N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase ID: 496272
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H34N4O2/c1-20(2,3)18(14-23-11-8-21-15-23)22-19(25)16-4-9-24(10-5-16)17-6-12-26-13-7-17/h8,11,15-18H,4-7,9-10,12-14H2,1-3H3,(H,22,25)
• InChIKey: RBCLVQQTNYSFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.693146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7250597
• LogD (pH = 7.4): -1.1217955
• Log P: 1.2301977
• Molar Refractivity: 103.3174 cm^3
• Polarizability: 40.41905 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.28
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6