N-[(2S)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl]acetamide

• ChemBase ID: 859301
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@@H](NC(=O)C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-4-6-17(11-13)18-12-21-23-19(18)16-7-9-24(10-8-16)20(26)14(2)22-15(3)25/h4-6,11-12,14,16H,7-10H2,1-3H3,(H,21,23)(H,22,25)/t14-/m0/s1
• InChIKey: NKYTVLPYEDHGKU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopropan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-1-oxopropan-2-yl]acetamide
• Synonyms: N-((1S)-1-methyl-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.836644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4585457
• LogD (pH = 7.4): 1.4586099
• Log P: 1.4586121
• Molar Refractivity: 102.1616 cm^3
• Polarizability: 39.951324 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.83
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4