4-(1H-imidazol-1-ylmethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-ol

• ChemBase ID: 591620
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C17H24N4O3/c1-13(2)9-14-10-15(24-19-14)16(22)21-6-3-17(23,4-7-21)11-20-8-5-18-12-20/h5,8,10,12-13,23H,3-4,6-7,9,11H2,1-2H3
• InChIKey: UTNMPQSLBNBRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2515745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26223528
• LogD (pH = 7.4): 0.20225638
• Log P: 0.26803377
• Molar Refractivity: 90.1717 cm^3
• Polarizability: 33.76975 Å^3
• Polar Surface Area: 84.39 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: -0.62
• LOG S: -2.4
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 5