3-methyl-3-phenyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine

• ChemBase ID: 358174
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12n(c(cc(n1)C(=O)N1CC(c3ccccc3)(CCC1)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15(2)18-12-17(24-20-22-14-23-26(18)20)19(27)25-11-7-10-21(3,13-25)16-8-5-4-6-9-16/h4-6,8-9,12,14-15H,7,10-11,13H2,1-3H3
• InChIKey: DNDOJOCZQTZUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine
• IUPAC Traditional name: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3-methyl-3-phenylpiperidine
• Synonyms: 7-isopropyl-5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7105951
• LogD (pH = 7.4): 3.7105956
• Log P: 3.7105956
• Molar Refractivity: 117.3567 cm^3
• Polarizability: 39.71734 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -5.43
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3