1-(4-{[3-(1H-pyrazol-5-yl)phenyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 507836
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: N1(C(=O)C)CCC(Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C16H20N4O/c1-12(21)20-9-6-14(7-10-20)18-15-4-2-3-13(11-15)16-5-8-17-19-16/h2-5,8,11,14,18H,6-7,9-10H2,1H3,(H,17,19)
• InChIKey: QYEPUFKYNHIPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(1H-pyrazol-5-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(2H-pyrazol-3-yl)phenyl]amino}piperidin-1-yl)ethanone
• Synonyms: 1-acetyl-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Polarizability: 32.593678 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.001291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5279774
• LogD (pH = 7.4): 0.5705534
• Log P: 0.57113487
• Molar Refractivity: 84.6752 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 0.68
• LOG S: -1.85