2-chloro-N-(1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 554246
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC)ccc2)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-30-19-6-4-5-17(15-19)16-27-13-10-18(11-14-27)28-22(9-12-25-28)26-23(29)20-7-2-3-8-21(20)24/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,26,29)
• InChIKey: ALKNFAHUJBSHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0261856
• LogD (pH = 7.4): 2.795277
• Log P: 3.7799344
• Molar Refractivity: 131.0799 cm^3
• Polarizability: 45.505367 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -5.33
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5