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

• ChemBase ID: 655516
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H25N5O2/c1-17(29)19-5-2-4-18(14-19)16-27-12-8-21(9-13-27)28-22(7-11-25-28)26-23(30)20-6-3-10-24-15-20/h2-7,10-11,14-15,21H,8-9,12-13,16H2,1H3,(H,26,30)
• InChIKey: XCZXTNPTBSOQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.001955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3641028
• LogD (pH = 7.4): 1.2942756
• Log P: 1.6735361
• Molar Refractivity: 128.0578 cm^3
• Polarizability: 43.94153 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -4.38
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6