{1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperidin-2-yl}methanol

• ChemBase ID: 486384
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C(=O)(N1C(CO)CCCC1)c1cc2nc(oc2cc1)CCCc1ccccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-16-19-10-4-5-14-25(19)23(27)18-12-13-21-20(15-18)24-22(28-21)11-6-9-17-7-2-1-3-8-17/h1-3,7-8,12-13,15,19,26H,4-6,9-11,14,16H2
• InChIKey: JQCSQSNXHWKXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperidin-2-yl}methanol
• Synonyms: (1-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6844294
• LogD (pH = 7.4): 3.6844308
• Log P: 3.6844308
• Molar Refractivity: 108.064 cm^3
• Polarizability: 42.566044 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -5.18
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6