3-[({1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase ID: 539304
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H23N3O4/c1-13-16(12-23-2)17(20-25-13)18(22)21-8-5-15(6-9-21)24-11-14-4-3-7-19-10-14/h3-4,7,10,15H,5-6,8-9,11-12H2,1-2H3
• InChIKey: KSWKUZGBSBJNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 3-[({1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• Synonyms: 3-{[(1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5048097
• LogD (pH = 7.4): 0.56413347
• Log P: 0.5649588
• Molar Refractivity: 93.6478 cm^3
• Polarizability: 35.04972 Å^3
• Polar Surface Area: 77.69 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: -0.77
• LOG S: -1.07
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6