N-(3-chloro-4-fluorophenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide

• ChemBase ID: 529907
• Molecular Formular: C18H23ClFN5O
• Molecular Mass: 379.8595232
• Monoisotopic Mass: 379.15751628
• SMILES: n1(cnnc1)CCN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)CCn1cnnc1
• InChI: InChI=1S/C18H23ClFN5O/c19-16-11-15(2-3-17(16)20)23-18(26)4-1-14-5-7-24(8-6-14)9-10-25-12-21-22-13-25/h2-3,11-14H,1,4-10H2,(H,23,26)
• InChIKey: UXDJRIOXEQBBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.17074
• LogD (pH = 7.4): 0.4285543
• Log P: 2.023974
• Molar Refractivity: 103.0013 cm^3
• Polarizability: 37.806152 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.18
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7