1-{[3-(4-benzylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 494577
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c26-19-8-10-24(11-9-19)16-20-15-21(23-28-20)22(27)25-12-6-18(7-13-25)14-17-4-2-1-3-5-17/h1-5,15,18-19,26H,6-14,16H2
• InChIKey: LARYNZOQPFKLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-benzylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[3-(4-benzylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• Synonyms: 1-({3-[(4-benzylpiperidin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.533274
• LogD (pH = 7.4): 1.8049067
• Log P: 1.9168494
• Molar Refractivity: 109.5309 cm^3
• Polarizability: 41.4617 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -3.29
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5