3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 392817
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C17H22N4O2/c1-12-4-6-14(7-5-12)23-11-13-3-2-8-21(10-13)17(22)15-9-16(18)20-19-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H3,18,19,20)
• InChIKey: BFDYBHLQHLVRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 3-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}carbonyl)-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.666297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8893596
• LogD (pH = 7.4): 1.8891975
• Log P: 1.8894277
• Molar Refractivity: 89.9435 cm^3
• Polarizability: 33.47982 Å^3
• Polar Surface Area: 84.24 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: 1.75
• LOG S: -2.99
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4