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

• ChemBase ID: 407376
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OC)cccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O2/c1-30-21-8-3-2-5-18(21)16-27-13-10-20(11-14-27)28-22(9-12-25-28)26-23(29)17-6-4-7-19(24)15-17/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H,26,29)
• InChIKey: HKXVPMJSONJXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0711775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67962956
• LogD (pH = 7.4): 2.4538019
• Log P: 3.3185916
• Molar Refractivity: 126.4915 cm^3
• Polarizability: 43.28101 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: 3.1
• LOG S: -5.29
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5