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

• ChemBase ID: 397789
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(C(=O)N2C(C)CCCC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C16H25N3O3/c1-12-4-2-3-7-19(12)16(21)15-10-14(22-17-15)11-18-8-5-13(20)6-9-18/h10,12-13,20H,2-9,11H2,1H3
• InChIKey: SLXXBRVGYZMMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• Synonyms: 1-({3-[(2-methylpiperidin-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): -0.91546524
• LogD (pH = 7.4): 0.35610846
• Log P: 0.4680326
• Molar Refractivity: 84.7051 cm^3
• Polarizability: 31.976427 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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