2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-4-methylphenol

• ChemBase ID: 678210
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(ccc(c2)C)O)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc(C)ccc1O)CN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-25-18(13-23(3)4)21-22-19(25)15-8-10-24(11-9-15)20(27)16-12-14(2)6-7-17(16)26/h6-7,12,15,26H,5,8-11,13H2,1-4H3
• InChIKey: QQTJAVZMPDMCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-4-methylphenol
• IUPAC Traditional name: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-4-methylphenol
• Synonyms: 2-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-4-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.535041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0051621
• LogD (pH = 7.4): 1.9585787
• Log P: 2.0399868
• Molar Refractivity: 108.8748 cm^3
• Polarizability: 40.195595 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.46
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5