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

• ChemBase ID: 553716
• Molecular Formular: C27H32ClN5O
• Molecular Mass: 478.02888
• Monoisotopic Mass: 477.22953835
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H32ClN5O/c28-22-9-5-19(6-10-22)26-21(18-30-32-26)17-29-23-13-15-33(16-14-23)25-11-7-20(8-12-25)27(34)31-24-3-1-2-4-24/h5-12,18,23-24,29H,1-4,13-17H2,(H,30,32)(H,31,34)
• InChIKey: XYBLOYBHQKWZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455137
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6318471
• LogD (pH = 7.4): 2.6409678
• Log P: 4.819844
• Molar Refractivity: 138.9003 cm^3
• Polarizability: 53.842216 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.73
• LOG S: -6.79
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7