N-(3-chloro-4-fluorophenyl)-3-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}propanamide

• ChemBase ID: 860317
• Molecular Formular: C21H28ClFN4O
• Molecular Mass: 406.9246232
• Monoisotopic Mass: 406.19356744
• SMILES: N1(CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)C(CCn1nccc1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(CCn1cccn1)C
• InChI: InChI=1S/C21H28ClFN4O/c1-16(7-14-27-11-2-10-24-27)26-12-8-17(9-13-26)3-6-21(28)25-18-4-5-20(23)19(22)15-18/h2,4-5,10-11,15-17H,3,6-9,12-14H2,1H3,(H,25,28)
• InChIKey: FVKZYRRGNWIJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-{1-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32745773
• LogD (pH = 7.4): 1.269478
• Log P: 3.7836144
• Molar Refractivity: 123.1212 cm^3
• Polarizability: 42.315407 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.36
• LOG S: -5.51
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8