1-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 679918
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c(onc1C)C)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1c(C)noc1C)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C21H25N5O2/c1-14-19(15(2)28-25-14)13-26-11-3-4-17(12-26)21(27)23-18-7-5-16(6-8-18)20-9-10-22-24-20/h5-10,17H,3-4,11-13H2,1-2H3,(H,22,24)(H,23,27)
• InChIKey: UIMHSEYEPKDJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -3.41

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.103144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67471135
• LogD (pH = 7.4): 1.086671
• Log P: 2.14485
• Molar Refractivity: 110.9902 cm^3
• Polarizability: 42.05694 Å^3
• Polar Surface Area: 87.05 Å^2