3-{1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 354137
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2c(Cl)cccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-3-23-17(20-21(2)18(23)25)14-8-6-10-22(12-14)16(24)11-13-7-4-5-9-15(13)19/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3
• InChIKey: FBTYJDRYPHTRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(2-chlorophenyl)acetyl]piperidin-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5521138
• LogD (pH = 7.4): 2.5521138
• Log P: 2.5521138
• Molar Refractivity: 97.0778 cm^3
• Polarizability: 37.15254 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.87
• LOG S: -2.59
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 4