N-(4-fluorophenyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase ID: 818121
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: c1(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H23FN4O/c1-12(2)16-10-17(22-21-16)18(24)23-9-3-4-15(11-23)20-14-7-5-13(19)6-8-14/h5-8,10,12,15,20H,3-4,9,11H2,1-2H3,(H,21,22)
• InChIKey: OYDRDBFQHXTWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidin-3-amine
• Synonyms: N-(4-fluorophenyl)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.721428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6941335
• LogD (pH = 7.4): 2.7502713
• Log P: 2.753081
• Molar Refractivity: 93.998 cm^3
• Polarizability: 34.312923 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.38
• LOG S: -4.96
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3