4-benzyl-3-{1-[2-(propan-2-yloxy)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 591151
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(OC(C)C)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(OC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)27-15(3)19(25)23-11-9-17(10-12-23)18-21-22-20(26)24(18)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,22,26)
• InChIKey: YCAVRZJHABKZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-{1-[2-(propan-2-yloxy)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(2-isopropoxypropanoyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(2-isopropoxypropanoyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2698326
• LogD (pH = 7.4): 2.269517
• Log P: 2.2698367
• Molar Refractivity: 102.7871 cm^3
• Polarizability: 39.639206 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.83
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6