1-[4-({3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase ID: 337270
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)O
• InChI: InChI=1S/C21H26N2O5/c1-3-20(25)16-8-10-23(11-9-16)21(26)19-12-18(28-22-19)13-27-17-6-4-15(5-7-17)14(2)24/h4-7,12,16,20,25H,3,8-11,13H2,1-2H3
• InChIKey: REYMVCWGGLJBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-({3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• Synonyms: 1-{4-[(3-{[4-(1-hydroxypropyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7838422
• LogD (pH = 7.4): 1.7838422
• Log P: 1.7838422
• Molar Refractivity: 104.841 cm^3
• Polarizability: 39.667984 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.09
• LOG S: -4.31
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 6