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

• ChemBase ID: 403210
• Molecular Formular: C22H23ClN4O
• Molecular Mass: 394.89722
• Monoisotopic Mass: 394.15603906
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)c(n2nccc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C22H23ClN4O/c23-18-10-8-17(9-11-18)15-26-13-3-5-19(16-26)25-22(28)20-6-1-2-7-21(20)27-14-4-12-24-27/h1-2,4,6-12,14,19H,3,5,13,15-16H2,(H,25,28)
• InChIKey: VPOBYIBKSUHHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(pyrazol-1-yl)benzamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.202891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2169619
• LogD (pH = 7.4): 3.7225842
• Log P: 3.9461076
• Molar Refractivity: 113.0425 cm^3
• Polarizability: 43.542538 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -5.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5