3-(1,2-oxazolidin-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase ID: 379822
• Molecular Formular: C17H23F3N4O2
• Molecular Mass: 372.3853296
• Monoisotopic Mass: 372.17731066
• SMILES: C(c1cnc(N2CC(NC(=O)CCN3OCCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCN1CCCO1
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)13-4-5-15(21-11-13)23-7-1-3-14(12-23)22-16(25)6-9-24-8-2-10-26-24/h4-5,11,14H,1-3,6-10,12H2,(H,22,25)
• InChIKey: VAIKVRYCABJDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazolidin-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-(1,2-oxazolidin-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• Synonyms: 3-(2-isoxazolidinyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.891343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2651644
• LogD (pH = 7.4): 1.4503536
• Log P: 1.4533616
• Molar Refractivity: 91.1987 cm^3
• Polarizability: 33.966022 Å^3
• Polar Surface Area: 57.7 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: 4.22
• LOG S: -3.77
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5