N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 340862
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(onc(c1)C)CN(C1CCN(c2ccc(n3nccc3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)n1cccn1)Cc1onc(c1)C
• InChI: InChI=1S/C20H25N5O/c1-16-14-20(26-22-16)15-23(2)17-8-12-24(13-9-17)18-4-6-19(7-5-18)25-11-3-10-21-25/h3-7,10-11,14,17H,8-9,12-13,15H2,1-2H3
• InChIKey: VJIMSAWKPKKKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5192168
• LogD (pH = 7.4): 1.3391103
• Log P: 2.334304
• Molar Refractivity: 104.823 cm^3
• Polarizability: 39.56475 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -3.06
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7