N-{1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 664019
• Molecular Formular: C25H35N5O2
• Molecular Mass: 437.5777
• Monoisotopic Mass: 437.27907539
• SMILES: c1(n(ncc1)C1CCN(C2CCN(C(=O)C)CC2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCN(CC1)C(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C25H35N5O2/c1-20(31)28-16-11-22(12-17-28)29-18-13-23(14-19-29)30-24(10-15-26-30)27-25(32)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10,15,22-23H,5,8-9,11-14,16-19H2,1H3,(H,27,32)
• InChIKey: YXKCEDOVQZYTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: N-[1-(1'-acetyl-1,4'-bipiperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.541675
• LogD (pH = 7.4): -0.03033382
• Log P: 1.732091
• Molar Refractivity: 138.175 cm^3
• Polarizability: 48.59133 Å^3
• Polar Surface Area: 70.47 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: 0.79
• LOG S: -5.06
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7