{1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl}methanol

• ChemBase ID: 585991
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N1CCC(CC1)CO)c2
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-16-18-11-13-25(14-12-18)23(27)19-9-10-21-20(15-19)24-22(28-21)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-10,15,18,26H,4,7-8,11-14,16H2
• InChIKey: DRHMZMKDRVUSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl}methanol
• Synonyms: (1-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2430587
• LogD (pH = 7.4): 3.24306
• Log P: 3.24306
• Molar Refractivity: 108.5018 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: -5.54
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6