N-[(2-fluorophenyl)methyl]-4-[4-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase ID: 413477
• Molecular Formular: C29H30FN5O
• Molecular Mass: 483.5798032
• Monoisotopic Mass: 483.24343883
• SMILES: n1(nccc1)c1cc(CNC2CCN(c3ccc(C(=O)NCc4c(F)cccc4)cc3)CC2)ccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)n1cccn1)NCc1ccccc1F
• InChI: InChI=1S/C29H30FN5O/c30-28-8-2-1-6-24(28)21-32-29(36)23-9-11-26(12-10-23)34-17-13-25(14-18-34)31-20-22-5-3-7-27(19-22)35-16-4-15-33-35/h1-12,15-16,19,25,31H,13-14,17-18,20-21H2,(H,32,36)
• InChIKey: CSTJYLSXUKZCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-4-[4-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-4-[4-({[3-(pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• Synonyms: N-(2-fluorobenzyl)-4-(4-{[3-(1H-pyrazol-1-yl)benzyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2652485
• LogD (pH = 7.4): 2.0702238
• Log P: 4.476831
• Molar Refractivity: 142.4214 cm^3
• Polarizability: 53.89935 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.77
• LOG S: -7.62
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8