3-[1-(2-methyloxane-2-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 438411
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2(OCCCC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-20(11-5-6-14-27-20)18(25)23-12-9-15(10-13-23)17-21-22-19(26)24(17)16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,22,26)
• InChIKey: WMFYBCFHRVYFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3562334
• LogD (pH = 7.4): 2.3539178
• Log P: 2.356263
• Molar Refractivity: 100.8914 cm^3
• Polarizability: 38.90386 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.55
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 3