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

• ChemBase ID: 456099
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: c1(nc(c(o1)C)CN1C(CCc2cc(O)ccc2)CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCCCC1CCc1cccc(c1)O)C
• InChI: InChI=1S/C26H32N2O4/c1-18-24(27-26(32-18)23-13-12-22(30-2)16-25(23)31-3)17-28-14-5-4-8-20(28)11-10-19-7-6-9-21(29)15-19/h6-7,9,12-13,15-16,20,29H,4-5,8,10-11,14,17H2,1-3H3
• InChIKey: PNKDCRNZSGLRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1170435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9344174
• LogD (pH = 7.4): 3.6573613
• Log P: 4.724192
• Molar Refractivity: 135.7273 cm^3
• Polarizability: 49.036472 Å^3
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.49
• LOG S: -4.62
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 6