3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 421293
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(Sc2c(C)cccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCc1onc(c1)O
• InChI: InChI=1S/C18H22N2O3S/c1-13-4-2-3-5-16(13)24-15-8-10-20(11-9-15)18(22)7-6-14-12-17(21)19-23-14/h2-5,12,15H,6-11H2,1H3,(H,19,21)
• InChIKey: ZYAIYPQXSHWPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• Synonyms: 5-(3-{4-[(2-methylphenyl)thio]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7341952
• LogD (pH = 7.4): 1.5236734
• Log P: 2.8594687
• Molar Refractivity: 96.7696 cm^3
• Polarizability: 36.54202 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.42
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5