N-(3,4-difluorophenyl)-1-(1H-pyrazol-3-ylmethyl)piperidin-3-amine

• ChemBase ID: 478649
• Molecular Formular: C15H18F2N4
• Molecular Mass: 292.3270264
• Monoisotopic Mass: 292.14995304
• SMILES: n1c(cc[nH]1)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C15H18F2N4/c16-14-4-3-11(8-15(14)17)19-12-2-1-7-21(9-12)10-13-5-6-18-20-13/h3-6,8,12,19H,1-2,7,9-10H2,(H,18,20)
• InChIKey: OOCMTGJVMZLXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-(1H-pyrazol-3-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-(1H-pyrazol-3-ylmethyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-(1H-pyrazol-3-ylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64252746
• LogD (pH = 7.4): 2.1207397
• Log P: 2.3257658
• Molar Refractivity: 79.6927 cm^3
• Polarizability: 29.073317 Å^3
• Polar Surface Area: 43.95 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: 2.9
• LOG S: -3.05
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4