{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase ID: 314050
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C18H23N3O3/c1-12(2)16-11-15(20-24-16)18(23)21-9-6-13(7-10-21)17(22)14-5-3-4-8-19-14/h3-5,8,11-13,17,22H,6-7,9-10H2,1-2H3
• InChIKey: YNFMRRNYIPGGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC Traditional name: [1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• Synonyms: {1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6382157
• LogD (pH = 7.4): 1.6869189
• Log P: 1.6875798
• Molar Refractivity: 90.3662 cm^3
• Polarizability: 34.260555 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: -0.35
• LOG S: -1.31
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4