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

• ChemBase ID: 498916
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2(COC)CCC2)CC1)CC
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H26N4O3/c1-3-20-13(17-18-15(20)22)12-5-9-19(10-6-12)14(21)16(11-23-2)7-4-8-16/h12H,3-11H2,1-2H3,(H,18,22)
• InChIKey: ODTQJTPVGYJYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8768759
• LogD (pH = 7.4): 0.87656844
• Log P: 0.8768803
• Molar Refractivity: 85.8355 cm^3
• Polarizability: 33.04532 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: -0.67
• LOG S: -2.29
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 5