1-(1,2-oxazol-3-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 424470
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3nocc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccon1)N1CCCC1
• InChI: InChI=1S/C20H25N3O3/c24-20(23-10-1-2-11-23)16-3-5-18(6-4-16)26-19-7-12-22(13-8-19)15-17-9-14-25-21-17/h3-6,9,14,19H,1-2,7-8,10-13,15H2
• InChIKey: KVBBTYSSPOOGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazol-3-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(1,2-oxazol-3-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(3-isoxazolylmethyl)-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• Log P: 1.716661
• Molar Refractivity: 99.9175 cm^3
• Polarizability: 37.90401 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45892432
• LogD (pH = 7.4): 1.6315634

供应商提供(Chembridge)

• Log P: 1.29
• LOG S: -2.55
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0