N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase ID: 374714
• Molecular Formular: C21H21F4N5
• Molecular Mass: 419.4185528
• Monoisotopic Mass: 419.17330858
• SMILES: C(c1cnc(N2CC(NCc3c(n4nccc4)ccc(c3)F)CCC2)cc1)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F)n1cccn1
• InChI: InChI=1S/C21H21F4N5/c22-17-5-6-19(30-10-2-8-28-30)15(11-17)12-26-18-3-1-9-29(14-18)20-7-4-16(13-27-20)21(23,24)25/h2,4-8,10-11,13,18,26H,1,3,9,12,14H2
• InChIKey: IIXBCEDWBSCOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC Traditional name: N-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• Synonyms: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2696432
• LogD (pH = 7.4): 2.5850208
• Log P: 4.390078
• Molar Refractivity: 107.7432 cm^3
• Polarizability: 39.779655 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: 4
• H Donor: 1
• Log P: 4.82
• LOG S: -6.29
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5