1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-methylphenyl)ethan-1-one

• ChemBase ID: 594741
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccc(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1ccc(cc1)C)CN(C)C
• InChI: InChI=1S/C21H31N5O/c1-5-26-19(15-24(3)4)22-23-21(26)18-10-12-25(13-11-18)20(27)14-17-8-6-16(2)7-9-17/h6-9,18H,5,10-15H2,1-4H3
• InChIKey: QPWZIKFREQQPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-methylphenyl)ethanone
• Synonyms: 1-(4-ethyl-5-{1-[(4-methylphenyl)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6391247
• LogD (pH = 7.4): 1.6229051
• Log P: 1.6737175
• Molar Refractivity: 110.9453 cm^3
• Polarizability: 41.640865 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.88
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6