2-chloro-N-(1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 862556
• Molecular Formular: C23H25ClN4O
• Molecular Mass: 408.9238
• Monoisotopic Mass: 408.17168912
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O/c1-17-6-8-18(9-7-17)16-27-14-11-19(12-15-27)28-22(10-13-25-28)26-23(29)20-4-2-3-5-21(20)24/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,29)
• InChIKey: WRGIXRXGCVLBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{1-[(4-methylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 2-chloro-N-{1-[1-(4-methylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4293557
• LogD (pH = 7.4): 3.1362953
• Log P: 4.451027
• Molar Refractivity: 129.6579 cm^3
• Polarizability: 44.74919 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: 3.42
• LOG S: -6.04
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5