N-[1-(pyrimidin-2-yl)piperidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 851975
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: n1(c2cc(C(=O)NC3CN(c4ncccn4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H19N7O/c26-17(14-4-1-6-16(10-14)25-12-21-22-13-25)23-15-5-2-9-24(11-15)18-19-7-3-8-20-18/h1,3-4,6-8,10,12-13,15H,2,5,9,11H2,(H,23,26)
• InChIKey: NEUBCYMNHUAQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[1-(2-pyrimidinyl)-3-piperidinyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296322
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.97857285
• LogD (pH = 7.4): 0.9808508
• Log P: 0.98087996
• Molar Refractivity: 110.5368 cm^3
• Polarizability: 36.798206 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.91
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4