N-(1-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase ID: 472349
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)OCC)NC(=O)c1cnccc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-2-30-21-7-5-18(6-8-21)17-27-14-10-20(11-15-27)28-22(9-13-25-28)26-23(29)19-4-3-12-24-16-19/h3-9,12-13,16,20H,2,10-11,14-15,17H2,1H3,(H,26,29)
• InChIKey: ZCJVQSOPRWDGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• Synonyms: N-{1-[1-(4-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44953933
• LogD (pH = 7.4): 1.3227329
• Log P: 2.315025
• Molar Refractivity: 128.8668 cm^3
• Polarizability: 44.56596 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -4.7
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5