2-amino-1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 846374
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(c(C2CN(C(=O)CN)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: NCC(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C17H22N4O/c18-10-16(22)21-8-4-7-14(12-21)17-15(11-19-20-17)9-13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12,18H2,(H,19,20)
• InChIKey: VHCYKCQCEJIZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4443352
• LogD (pH = 7.4): 0.23986796
• Log P: 1.0437053
• Molar Refractivity: 87.6849 cm^3
• Polarizability: 33.388454 Å^3
• Polar Surface Area: 75.01 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: 1.63
• LOG S: -2.77
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4