2,2-dimethyl-1-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one

• ChemBase ID: 732342
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)C(C)(C)C)CCC1)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O/c1-13-19-8-10-23(13)12-15-20-21-16(22(15)5)14-7-6-9-24(11-14)17(25)18(2,3)4/h8,10,14H,6-7,9,11-12H2,1-5H3
• InChIKey: NBYJOLPIYBMAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• Synonyms: 1-(2,2-dimethylpropanoyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06914723
• LogD (pH = 7.4): 0.7136364
• Log P: 0.9359393
• Molar Refractivity: 98.3441 cm^3
• Polarizability: 36.867096 Å^3
• Polar Surface Area: 68.84 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: 0.71
• LOG S: -2.32
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4