3-[(1-cyclopentanecarbonylpiperidin-4-yl)methyl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 363366
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C2CCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(16-6-4-5-7-16)23-12-10-15(11-13-23)14-18-21-22-20(26)24(18)17-8-2-1-3-9-17/h1-3,8-9,15-16H,4-7,10-14H2,(H,22,26)
• InChIKey: HHIBNLVTOOWDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopentanecarbonylpiperidin-4-yl)methyl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[(1-cyclopentanecarbonylpiperidin-4-yl)methyl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(cyclopentylcarbonyl)piperidin-4-yl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8928015
• LogD (pH = 7.4): 2.8905282
• Log P: 2.8928313
• Molar Refractivity: 99.0137 cm^3
• Polarizability: 38.193424 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.27
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4