3-{[3-(3-benzoylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-5-chloropyridine

• ChemBase ID: 355367
• Molecular Formular: C22H20ClN3O4
• Molecular Mass: 425.8649
• Monoisotopic Mass: 425.11423382
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H20ClN3O4/c23-17-9-18(12-24-11-17)29-14-19-10-20(25-30-19)22(28)26-8-4-7-16(13-26)21(27)15-5-2-1-3-6-15/h1-3,5-6,9-12,16H,4,7-8,13-14H2
• InChIKey: RBSNEXNMWKGJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3-benzoylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-5-chloropyridine
• IUPAC Traditional name: 3-{[3-(3-benzoylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-5-chloropyridine
• Synonyms: {1-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.389393
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8770714
• LogD (pH = 7.4): 2.878054
• Log P: 2.8780663
• Molar Refractivity: 111.646 cm^3
• Polarizability: 42.28613 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.9
• LOG S: -4.58
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6