N-(1-{1-[(2S)-2-acetamidopropanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase ID: 359727
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@@H](NC(=O)C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)[C@@H](NC(=O)C)C)CCCc1ccccc1
• InChI: InChI=1S/C23H31N5O3/c1-17(25-18(2)29)23(31)27-15-12-20(13-16-27)28-21(11-14-24-28)26-22(30)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11,14,17,20H,6,9-10,12-13,15-16H2,1-2H3,(H,25,29)(H,26,30)/t17-/m0/s1
• InChIKey: IIMDOPXCVXBVQN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2S)-2-acetamidopropanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC Traditional name: N-(2-{1-[(2S)-2-acetamidopropanoyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• Synonyms: N-{1-[1-(N-acetyl-L-alanyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1686912
• LogD (pH = 7.4): 1.1687622
• Log P: 1.1687659
• Molar Refractivity: 130.0213 cm^3
• Polarizability: 45.41412 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -5.13
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8