1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-methyl-3-phenylpiperidine

• ChemBase ID: 789859
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-14-12-15(2)25-17(22-23-19(25)21-14)18(26)24-11-7-10-20(3,13-24)16-8-5-4-6-9-16/h4-6,8-9,12H,7,10-11,13H2,1-3H3
• InChIKey: VKWMHXRBFIFOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5804552
• LogD (pH = 7.4): 1.5804558
• Log P: 1.5804558
• Molar Refractivity: 104.2027 cm^3
• Polarizability: 37.818268 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -5.02
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2