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

• ChemBase ID: 676998
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(c(nn(c1=O)C)C1CN(C2CCCCCC2)CCC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c1-23-21(26)25(19-13-7-4-8-14-19)20(22-23)17-10-9-15-24(16-17)18-11-5-2-3-6-12-18/h4,7-8,13-14,17-18H,2-3,5-6,9-12,15-16H2,1H3
• InChIKey: YPPQKWWYCRBSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cycloheptylpiperidin-3-yl)-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-cycloheptylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 5-(1-cycloheptylpiperidin-3-yl)-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3031238
• LogD (pH = 7.4): 2.953374
• Log P: 4.4318247
• Molar Refractivity: 103.9241 cm^3
• Polarizability: 40.348442 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.35
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3