2,2-dimethyl-N-{1-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 475310
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(=O)c2ccccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H30N4O3/c1-23(2,3)22(30)25-20-11-14-24-27(20)18-12-15-26(16-13-18)21(29)10-9-19(28)17-7-5-4-6-8-17/h4-8,11,14,18H,9-10,12-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: GXESDVZFEXVVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{1-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{2-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• Synonyms: 2,2-dimethyl-N-{1-[1-(4-oxo-4-phenylbutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.367388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.360372
• LogD (pH = 7.4): 2.3604445
• Log P: 2.360446
• Molar Refractivity: 127.2128 cm^3
• Polarizability: 44.250435 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -5.4
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7