N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 864757
• Molecular Formular: C20H24ClFN4O2
• Molecular Mass: 406.8815632
• Monoisotopic Mass: 406.15718193
• SMILES: N1(C(=O)CCn2nccc2)CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C20H24ClFN4O2/c21-17-14-16(3-4-18(17)22)24-19(27)5-2-15-6-11-25(12-7-15)20(28)8-13-26-10-1-9-23-26/h1,3-4,9-10,14-15H,2,5-8,11-13H2,(H,24,27)
• InChIKey: BEBULWDIUWDBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(pyrazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6437058
• LogD (pH = 7.4): 2.643839
• Log P: 2.6438408
• Molar Refractivity: 118.2175 cm^3
• Polarizability: 40.296024 Å^3
• Polar Surface Area: 67.23 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: 2.95
• LOG S: -5.56
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7