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

• ChemBase ID: 599239
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N1CCC(N3CC(O)CCC3)CC1)c2
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c31-23-9-5-15-30(19-23)22-13-16-29(17-14-22)27(32)21-11-12-25-24(18-21)28-26(33-25)10-4-8-20-6-2-1-3-7-20/h1-3,6-7,11-12,18,22-23,31H,4-5,8-10,13-17,19H2
• InChIKey: FQCONGPSFPUYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0035912225
• LogD (pH = 7.4): 1.5290064
• Log P: 3.2666683
• Molar Refractivity: 128.9141 cm^3
• Polarizability: 50.73366 Å^3
• Polar Surface Area: 69.81 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: 2.75
• LOG S: -5.45
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6