3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 631319
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)Nc2cc(c3ocnc3)ccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H22N6O3/c1-24-17(11-26)22-23-18(24)14-5-3-7-25(10-14)19(27)21-15-6-2-4-13(8-15)16-9-20-12-28-16/h2,4,6,8-9,12,14,26H,3,5,7,10-11H2,1H3,(H,21,27)
• InChIKey: YALCTXZHZXXBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.066686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16692013
• LogD (pH = 7.4): -0.16687539
• Log P: -0.16687392
• Molar Refractivity: 105.4077 cm^3
• Polarizability: 39.685474 Å^3
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.27
• LOG S: -3.07
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 4