N-{4-[4-({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide

• ChemBase ID: 453151
• Molecular Formular: C27H32ClN5O
• Molecular Mass: 478.02888
• Monoisotopic Mass: 477.22953835
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C27H32ClN5O/c28-22-7-5-19(6-8-22)26-21(18-30-32-26)17-29-23-13-15-33(16-14-23)25-11-9-24(10-12-25)31-27(34)20-3-1-2-4-20/h5-12,18,20,23,29H,1-4,13-17H2,(H,30,32)(H,31,34)
• InChIKey: FHCFDLBFZVBRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• IUPAC Traditional name: N-{4-[4-({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• Synonyms: N-{4-[4-({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)-1-piperidinyl]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44231
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.103998
• LogD (pH = 7.4): 3.1185224
• Log P: 5.297469
• Molar Refractivity: 139.9762 cm^3
• Polarizability: 54.051594 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.83
• LOG S: -6.65
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7