4-phenyl-3-(piperidin-3-yl)-1-(quinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 365823
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: n1(c(nn(c1=O)Cc1nc2c(cc1)cccc2)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2ccc3c(n2)cccc3)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C23H23N5O/c29-23-27(16-19-13-12-17-7-4-5-11-21(17)25-19)26-22(18-8-6-14-24-15-18)28(23)20-9-2-1-3-10-20/h1-5,7,9-13,18,24H,6,8,14-16H2
• InChIKey: QJRHKBIHVQHKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-(piperidin-3-yl)-1-(quinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-phenyl-5-(piperidin-3-yl)-2-(quinolin-2-ylmethyl)-1,2,4-triazol-3-one
• Synonyms: 4-phenyl-5-(3-piperidinyl)-2-(2-quinolinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63263226
• LogD (pH = 7.4): 1.8845787
• Log P: 3.7685373
• Molar Refractivity: 111.0259 cm^3
• Polarizability: 44.416508 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.4
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4