2-amino-2-methyl-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 468139
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)C(N)(C)C)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-18(2,19)17(23)22-10-6-9-14(12-22)16-15(11-20-21-16)13-7-4-3-5-8-13/h3-5,7-8,11,14H,6,9-10,12,19H2,1-2H3,(H,20,21)
• InChIKey: MMYXUEDQFSJYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 2-amino-2-methyl-1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-methyl-1-oxo-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1799428
• LogD (pH = 7.4): 0.34757763
• Log P: 1.6006668
• Molar Refractivity: 92.2911 cm^3
• Polarizability: 36.687706 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.44
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3