3-[2-(2,6-difluorophenyl)ethyl]-1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 709988
• Molecular Formular: C21H23F2N5O
• Molecular Mass: 399.4370264
• Monoisotopic Mass: 399.18706682
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H23F2N5O/c1-13-11-14(2)28-19(25-26-21(28)24-13)20(29)27-10-4-5-15(12-27)8-9-16-17(22)6-3-7-18(16)23/h3,6-7,11,15H,4-5,8-10,12H2,1-2H3
• InChIKey: NCZOXOIBDHCGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3769956
• LogD (pH = 7.4): 2.3769963
• Log P: 2.3769963
• Molar Refractivity: 109.4394 cm^3
• Polarizability: 39.001427 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -4.91
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4