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

• ChemBase ID: 353592
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)CCN2OCCC2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H27N3O3/c1-23-17-7-5-15(6-8-17)19-16-4-2-10-20(14-16)18(22)9-12-21-11-3-13-24-21/h5-8,16,19H,2-4,9-14H2,1H3
• InChIKey: LQATXTUALLIZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• Synonyms: 1-[3-(2-isoxazolidinyl)propanoyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37314728
• LogD (pH = 7.4): 0.6250834
• Log P: 0.6294671
• Molar Refractivity: 94.1935 cm^3
• Polarizability: 36.218105 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -1.85
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5