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

• ChemBase ID: 490864
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2ccc(N3C(=O)CCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H24N6O2/c1-13-20-18(23-22-13)14-4-2-10-24(12-14)19(27)21-15-6-8-16(9-7-15)25-11-3-5-17(25)26/h6-9,14H,2-5,10-12H2,1H3,(H,21,27)(H,20,22,23)
• InChIKey: OWFYSVNJAHFGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -3.15
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.6039789
• LogD (pH = 7.4): 1.5953857
• Log P: 1.604195
• Molar Refractivity: 103.8341 cm^3
• Polarizability: 38.128853 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.0758505
• H Acceptors: 4