3-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 531304
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C2(COC)CCC2)CCC1)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-27-14-20(10-6-11-20)18(25)23-12-5-7-15(13-23)17-21-22-19(26)24(17)16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14H2,1H3,(H,22,26)
• InChIKey: HWAFRXMMQFOLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidin-3-yl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.333867
• LogD (pH = 7.4): 2.3283575
• Log P: 2.3339384
• Molar Refractivity: 100.7105 cm^3
• Polarizability: 38.903847 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.41
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 5