N-(4-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase ID: 589546
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1n(cc(n1)c1ccc(NC(=O)C)cc1)C1CN(c2ncccn2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21N7O/c1-14(27)22-16-7-5-15(6-8-16)18-13-26(24-23-18)17-4-2-11-25(12-17)19-20-9-3-10-21-19/h3,5-10,13,17H,2,4,11-12H2,1H3,(H,22,27)
• InChIKey: KHWLJNYZYZYDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2,3-triazol-4-yl}phenyl)acetamide
• Synonyms: N-{4-[1-(1-pyrimidin-2-ylpiperidin-3-yl)-1H-1,2,3-triazol-4-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910699
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4194674
• LogD (pH = 7.4): 2.4215937
• Log P: 2.421621
• Molar Refractivity: 115.2847 cm^3
• Polarizability: 39.43271 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: 1.93
• LOG S: -3.5
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4