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

• ChemBase ID: 643487
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCC1CCCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCCC1CCCC1
• InChI: InChI=1S/C24H34N2O3/c1-28-21-10-4-9-20(16-21)23-17-22(29-25-23)18-24(27)11-14-26(15-12-24)13-5-8-19-6-2-3-7-19/h4,9-10,16-17,19,27H,2-3,5-8,11-15,18H2,1H3
• InChIKey: ISZJATCSGMXTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6935919
• LogD (pH = 7.4): 2.3186882
• Log P: 3.8572798
• Molar Refractivity: 116.0499 cm^3
• Polarizability: 46.183002 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.23
• LOG S: -5.32
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 7