N-{1-[1-(3-acetamidobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 846253
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(NC(=O)C)ccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)NC(=O)C)C
• InChI: InChI=1S/C22H29N5O3/c1-15(2)13-21(29)25-20-7-10-23-27(20)19-8-11-26(12-9-19)22(30)17-5-4-6-18(14-17)24-16(3)28/h4-7,10,14-15,19H,8-9,11-13H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: CIYJTVMZMFQBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-acetamidobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(3-acetamidobenzoyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-(1-{1-[3-(acetylamino)benzoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3926735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5057414
• LogD (pH = 7.4): 1.5058148
• Log P: 1.5058161
• Molar Refractivity: 128.11 cm^3
• Polarizability: 43.35064 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -6.37
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5