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

• ChemBase ID: 735541
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)NCCc2ccc(cc2)OC)CC1)CC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H27N5O3/c1-3-24-17(21-22-19(24)26)15-9-12-23(13-10-15)18(25)20-11-8-14-4-6-16(27-2)7-5-14/h4-7,15H,3,8-13H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: BPXSXGAWGMRSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4797353
• LogD (pH = 7.4): 1.4794275
• Log P: 1.4797393
• Molar Refractivity: 102.2126 cm^3
• Polarizability: 38.936813 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.62
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 6