1-(oxan-4-yl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 355980
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C1CCOCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C20H29NO3/c1-15(2)24-19-7-3-5-16(13-19)20(22)17-6-4-10-21(14-17)18-8-11-23-12-9-18/h3,5,7,13,15,17-18H,4,6,8-12,14H2,1-2H3
• InChIKey: PNJFUMIHCZPRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-(oxan-4-yl)piperidine
• Synonyms: (3-isopropoxyphenyl)[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347792
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38749826
• LogD (pH = 7.4): 1.2565731
• Log P: 2.7503245
• Molar Refractivity: 96.1392 cm^3
• Polarizability: 37.59838 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -2.58
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4