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

• ChemBase ID: 590012
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1CCCC1)c1cc(OC2CCN(Cc3nocc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nocc1)N1CCCC1
• InChI: InChI=1S/C20H25N3O3/c24-20(23-9-1-2-10-23)16-4-3-5-19(14-16)26-18-6-11-22(12-7-18)15-17-8-13-25-21-17/h3-5,8,13-14,18H,1-2,6-7,9-12,15H2
• InChIKey: UBUJKEJIDJKLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4819595
• LogD (pH = 7.4): 1.6358312
• Log P: 1.716661
• Molar Refractivity: 99.9175 cm^3
• Polarizability: 37.904613 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -2.38
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5