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

• ChemBase ID: 370284
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(C(=O)N2CC(CCC2)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C16H25N3O3/c1-12-3-2-6-19(10-12)16(21)15-9-14(22-17-15)11-18-7-4-13(20)5-8-18/h9,12-13,20H,2-8,10-11H2,1H3
• InChIKey: KLMSJYIUFIGBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.179251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96714103
• LogD (pH = 7.4): 0.3044887
• Log P: 0.4164304
• Molar Refractivity: 84.7579 cm^3
• Polarizability: 31.97643 Å^3
• Polar Surface Area: 69.81 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -1.52
• LOG S: -1.45
• Polar Surface Area: 69.81 Å^2