1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 712361
• Molecular Formular: C20H26FN5O2
• Molecular Mass: 387.4511432
• Monoisotopic Mass: 387.20705332
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H26FN5O2/c1-2-9-26-14-23-24-18(26)12-22-20(28)16-6-7-19(27)25(13-16)10-8-15-4-3-5-17(21)11-15/h3-5,11,14,16H,2,6-10,12-13H2,1H3,(H,22,28)
• InChIKey: KHSVWFKAOACPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.706999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8614628
• LogD (pH = 7.4): 0.86157805
• Log P: 0.86158144
• Molar Refractivity: 105.4243 cm^3
• Polarizability: 39.27589 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -3.52
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6