(2R)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-phenylbutan-1-one

• ChemBase ID: 587259
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C(=O)(N1CCC(Cc2n(cnn2)C)CC1)[C@@H](c1ccccc1)CC
• Canonical SMILES: CC[C@@H](C(=O)N1CCC(CC1)Cc1nncn1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-3-17(16-7-5-4-6-8-16)19(24)23-11-9-15(10-12-23)13-18-21-20-14-22(18)2/h4-8,14-15,17H,3,9-13H2,1-2H3/t17-/m1/s1
• InChIKey: HBMAIYCVZVXZAO-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-phenylbutan-1-one
• IUPAC Traditional name: (2R)-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-phenylbutan-1-one
• Synonyms: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(2R)-2-phenylbutanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9641395
• LogD (pH = 7.4): 1.9650694
• Log P: 1.9650813
• Molar Refractivity: 97.0364 cm^3
• Polarizability: 36.43232 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.05
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5