1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 829493
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C17H21N3O3/c1-2-4-14-11-15(19-23-14)16(21)20-9-6-17(22,7-10-20)13-5-3-8-18-12-13/h3,5,8,11-12,22H,2,4,6-7,9-10H2,1H3
• InChIKey: BKURREFZHLPGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-propyl-1,2-oxazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-[(5-propyl-3-isoxazolyl)carbonyl]-4-(3-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88243496
• LogD (pH = 7.4): 0.93617374
• Log P: 0.93691534
• Molar Refractivity: 86.3441 cm^3
• Polarizability: 32.425255 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -2.53
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4