4-phenyl-3-(piperidin-4-yl)-1-[3-(pyridin-3-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 323572
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(c(nn(c1=O)CCCc1cnccc1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCCc2cccnc2)nc(n1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H25N5O/c27-21-25(15-5-7-17-6-4-12-23-16-17)24-20(18-10-13-22-14-11-18)26(21)19-8-2-1-3-9-19/h1-4,6,8-9,12,16,18,22H,5,7,10-11,13-15H2
• InChIKey: ZAQGHBZYOVYTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-(piperidin-4-yl)-1-[3-(pyridin-3-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-phenyl-5-(piperidin-4-yl)-2-[3-(pyridin-3-yl)propyl]-1,2,4-triazol-3-one
• Synonyms: 4-phenyl-5-piperidin-4-yl-2-(3-pyridin-3-ylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4255341
• LogD (pH = 7.4): 0.31899983
• Log P: 2.8890605
• Molar Refractivity: 104.9799 cm^3
• Polarizability: 40.56242 Å^3
• Polar Surface Area: 60.83 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: 1.07
• LOG S: -1.46
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6