4-benzyl-3-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 391411
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2C(C2)(C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CC1(C)C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-20(2)12-16(20)18(25)23-10-8-15(9-11-23)17-21-22-19(26)24(17)13-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,22,26)
• InChIKey: OASSVNGOENMAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(2,2-dimethylcyclopropanecarbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-{1-[(2,2-dimethylcyclopropyl)carbonyl]-4-piperidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4686687
• LogD (pH = 7.4): 2.4683537
• Log P: 2.4686735
• Molar Refractivity: 99.0953 cm^3
• Polarizability: 38.20765 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: 1.4
• LOG S: -2.98
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4