1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase ID: 494993
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C19H26N2O3S/c1-25-17-7-5-15(6-8-17)19(23)16-4-2-10-20(14-16)18(22)9-12-21-11-3-13-24-21/h5-8,16H,2-4,9-14H2,1H3
• InChIKey: OUUGCRWWQCIDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• Synonyms: {1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.82
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.88

JChem

• Molar Refractivity: 101.0402 cm^3
• Polarizability: 39.335754 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.395401
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6585159
• LogD (pH = 7.4): 1.6585487
• Log P: 1.6585492