1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 786605
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)O)c1ccccc1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-30-25-15-21-9-5-8-20(21)14-22(25)18-28-12-10-26(29,11-13-28)17-23-16-24(27-31-23)19-6-3-2-4-7-19/h2-4,6-7,14-16,29H,5,8-13,17-18H2,1H3
• InChIKey: DGRJNJKNJPKEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• Synonyms: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-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): 1.7877966
• LogD (pH = 7.4): 3.5282989
• Log P: 4.10854
• Molar Refractivity: 123.1207 cm^3
• Polarizability: 48.25769 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -5.78
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 5