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

• ChemBase ID: 828097
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)O)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(cc1)O)CN(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-24-17(13-22(2)3)20-21-18(24)14-9-11-23(12-10-14)19(26)15-5-7-16(25)8-6-15/h5-8,14,25H,4,9-13H2,1-3H3
• InChIKey: AKEXNJYJNQANKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.466785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15830976
• LogD (pH = 7.4): 0.79008657
• Log P: 0.7442659
• Molar Refractivity: 103.8336 cm^3
• Polarizability: 38.43099 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: 0.5
• LOG S: -1.65
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5