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

• ChemBase ID: 326035
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: c1(nc(c(o1)C)CN1C(CCc2ccc(cc2)O)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C25H30N2O3/c1-18-23(26-25(30-18)22-8-3-4-9-24(22)29-2)17-27-16-6-5-7-20(27)13-10-19-11-14-21(28)15-12-19/h3-4,8-9,11-12,14-15,20,28H,5-7,10,13,16-17H2,1-2H3
• InChIKey: QQZLRQRGPUDISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 4-[2-(1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]phenol
• Synonyms: 4-[2-(1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.311263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0545402
• LogD (pH = 7.4): 3.7638593
• Log P: 4.8762617
• Molar Refractivity: 129.2641 cm^3
• Polarizability: 46.529457 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: 4.42
• LOG S: -4.85
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 6