N-(1-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 361216
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2ccccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(c1ccccc1)Nc1cnn(c1)CC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H23N5O2/c28-21(27-13-7-5-11-20(27)19-10-4-6-12-23-19)16-26-15-18(14-24-26)25-22(29)17-8-2-1-3-9-17/h1-4,6,8-10,12,14-15,20H,5,7,11,13,16H2,(H,25,29)
• InChIKey: CCECKWGWDHQMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-(1-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}pyrazol-4-yl)benzamide
• Synonyms: N-(1-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2476888
• LogD (pH = 7.4): 2.2617955
• Log P: 2.2619784
• Molar Refractivity: 122.0159 cm^3
• Polarizability: 41.8109 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -5.33
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5