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

• ChemBase ID: 582460
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O2/c1-29-21-10-3-2-9-20(21)27-14-16(13-24-27)22(28)26-11-5-8-19(15-26)25-18-7-4-6-17(23)12-18/h2-4,6-7,9-10,12-14,19,25H,5,8,11,15H2,1H3
• InChIKey: VBHMNGNUEBGNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.943386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0738485
• LogD (pH = 7.4): 3.0820456
• Log P: 3.082151
• Molar Refractivity: 111.4651 cm^3
• Polarizability: 41.638187 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -6.05
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4