2-(1-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 362857
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: C(=O)(N1C(CCO)CCCC1)c1cc2oc(nc2cc1)Cc1ccc(cc1)OC
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H26N2O4/c1-28-19-8-5-16(6-9-19)14-22-24-20-10-7-17(15-21(20)29-22)23(27)25-12-3-2-4-18(25)11-13-26/h5-10,15,18,26H,2-4,11-14H2,1H3
• InChIKey: PVVXRJXVFCVRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)ethanol
• Synonyms: 2-(1-{[2-(4-methoxybenzyl)-1,3-benzoxazol-6-yl]carbonyl}-2-piperidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6975794
• LogD (pH = 7.4): 2.697582
• Log P: 2.697582
• Molar Refractivity: 110.1906 cm^3
• Polarizability: 43.31002 Å^3
• Polar Surface Area: 75.8 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: 3.09
• LOG S: -4.63
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5