5-cyclopropyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 511944
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(noc(c1)C1CC1)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-20(18-13-19(25-22-18)16-8-9-16)21-17-7-4-11-23(14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,13,16-17H,4,7-12,14H2,(H,21,24)
• InChIKey: QDVFAUQXUGXUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-cyclopropyl-N-[1-(2-phenylethyl)-3-piperidinyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.497417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42061803
• LogD (pH = 7.4): 2.1880052
• Log P: 2.918632
• Molar Refractivity: 98.0441 cm^3
• Polarizability: 37.077213 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.52
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6