1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 322436
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: n1c(cc(o1)CC1(CCN(Cc2ccc(OC3CCCC3)cc2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(cc1)OC1CCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C27H32N2O3/c30-27(19-25-18-26(28-32-25)22-6-2-1-3-7-22)14-16-29(17-15-27)20-21-10-12-24(13-11-21)31-23-8-4-5-9-23/h1-3,6-7,10-13,18,23,30H,4-5,8-9,14-17,19-20H2
• InChIKey: KEWFXLDSCYSBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• Synonyms: 1-[4-(cyclopentyloxy)benzyl]-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.035873
• LogD (pH = 7.4): 3.793852
• Log P: 4.4555564
• Molar Refractivity: 126.6527 cm^3
• Polarizability: 50.26275 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.41
• LOG S: -6.09
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 7