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

• ChemBase ID: 654900
• Molecular Formular: C25H29ClN4O
• Molecular Mass: 436.97696
• Monoisotopic Mass: 436.20298925
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C25H29ClN4O/c1-17-14-19(3)20(15-18(17)2)16-29-12-9-21(10-13-29)30-24(8-11-27-30)28-25(31)22-6-4-5-7-23(22)26/h4-8,11,14-15,21H,9-10,12-13,16H2,1-3H3,(H,28,31)
• InChIKey: HZIYQSBATGNZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2641988
• LogD (pH = 7.4): 3.8454525
• Log P: 5.47787
• Molar Refractivity: 139.7403 cm^3
• Polarizability: 48.278057 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -6.73
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5