3-(2-{[1-(3-phenylphenyl)piperidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 547051
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: [nH]1c(=O)[nH]nc1CCNC1CCN(c2cc(c3ccccc3)ccc2)CC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCNC1CCN(CC1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c27-21-23-20(24-25-21)9-12-22-18-10-13-26(14-11-18)19-8-4-7-17(15-19)16-5-2-1-3-6-16/h1-8,15,18,22H,9-14H2,(H2,23,24,25,27)
• InChIKey: BBOKJHGSRNVRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[1-(3-phenylphenyl)piperidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-{[1-(3-phenylphenyl)piperidin-4-yl]amino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(2-{[1-(3-biphenylyl)-4-piperidinyl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.421401
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3915244
• LogD (pH = 7.4): 0.8954632
• Log P: 1.8047369
• Molar Refractivity: 107.0851 cm^3
• Polarizability: 42.148052 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.62
• LOG S: -4.09
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 6