(2S)-2-amino-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentan-1-one

• ChemBase ID: 688875
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@@H](N)CCC)CC1)c1cc(ccc1)C
• Canonical SMILES: CCC[C@@H](C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)N
• InChI: InChI=1S/C20H28N4O/c1-3-5-18(21)20(25)24-10-8-15(9-11-24)19-17(13-22-23-19)16-7-4-6-14(2)12-16/h4,6-7,12-13,15,18H,3,5,8-11,21H2,1-2H3,(H,22,23)/t18-/m0/s1
• InChIKey: NVFAOEQCKCDRET-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pentan-1-one
• Synonyms: (2S)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopentan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07292224
• LogD (pH = 7.4): 1.5395906
• Log P: 2.6068566
• Molar Refractivity: 101.8428 cm^3
• Polarizability: 40.299404 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.64
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5