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

• ChemBase ID: 832628
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N1CC(CO)CCC1)c2
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-16-18-9-5-13-25(15-18)23(27)19-11-12-21-20(14-19)24-22(28-21)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-12,14,18,26H,4-5,8-10,13,15-16H2
• InChIKey: CUUZOOZWIAOHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2846153
• LogD (pH = 7.4): 3.2846167
• Log P: 3.2846167
• Molar Refractivity: 108.403 cm^3
• Polarizability: 42.56607 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: 2.65
• LOG S: -5.53
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6