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

• ChemBase ID: 786431
• Molecular Formular: C19H22ClFN4O2
• Molecular Mass: 392.8549832
• Monoisotopic Mass: 392.14153186
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)Cn1nccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C19H22ClFN4O2/c20-16-12-15(3-4-17(16)21)23-18(26)5-2-14-6-10-24(11-7-14)19(27)13-25-9-1-8-22-25/h1,3-4,8-9,12,14H,2,5-7,10-11,13H2,(H,23,26)
• InChIKey: AZUSFIIIOBEHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4067156
• LogD (pH = 7.4): 2.4068265
• Log P: 2.406828
• Molar Refractivity: 113.5181 cm^3
• Polarizability: 38.466602 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -5.21
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6