N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase ID: 318305
• Molecular Formular: C23H28FN5
• Molecular Mass: 393.5003232
• Monoisotopic Mass: 393.23287414
• SMILES: n1(c(c(cn1)C(NC1CCN(Cc2ncccc2)CC1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C23H28FN5/c1-17(23-15-26-29(18(23)2)22-8-5-6-19(24)14-22)27-20-9-12-28(13-10-20)16-21-7-3-4-11-25-21/h3-8,11,14-15,17,20,27H,9-10,12-13,16H2,1-2H3
• InChIKey: YPUQFXAJHDPBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• Synonyms: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(2-pyridinylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7320957
• LogD (pH = 7.4): 0.8740227
• Log P: 2.9913301
• Molar Refractivity: 114.8372 cm^3
• Polarizability: 44.572254 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.31
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6