4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 430403
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)Nc2c(ccc(c2)C)OC)CC1)C)CC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C)C
• InChI: InChI=1S/C20H29N5O3/c1-5-25-18(22-23(3)20(25)27)13-15-8-10-24(11-9-15)19(26)21-16-12-14(2)6-7-17(16)28-4/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,21,26)
• InChIKey: RANONIODAAMBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• Synonyms: 4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.888626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4098723
• LogD (pH = 7.4): 2.409859
• Log P: 2.4098725
• Molar Refractivity: 108.9164 cm^3
• Polarizability: 40.686703 Å^3
• Polar Surface Area: 77.48 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: 1.99
• LOG S: -3.72
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 5