N-(2,2-dimethyloxan-4-yl)-1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 330163
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(cncc1)c1ccc(N2CCC(NC3CC(OCC3)(C)C)CC2)cc1
• Canonical SMILES: CC1(C)OCCC(C1)NC1CCN(CC1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H30N4O/c1-21(2)15-18(9-14-26-21)23-17-7-11-24(12-8-17)19-3-5-20(6-4-19)25-13-10-22-16-25/h3-6,10,13,16-18,23H,7-9,11-12,14-15H2,1-2H3
• InChIKey: DXCRIJFPEWOHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-1-[4-(imidazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.719053
• LogD (pH = 7.4): -0.75936675
• Log P: 2.1465502
• Molar Refractivity: 116.1239 cm^3
• Polarizability: 41.42508 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -2.68
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4