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

• ChemBase ID: 560945
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCN)CCC1
• Canonical SMILES: NCCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O/c1-13-4-6-14(7-5-13)16-11-20-21-18(16)15-3-2-10-22(12-15)17(23)8-9-19/h4-7,11,15H,2-3,8-10,12,19H2,1H3,(H,20,21)
• InChIKey: OKLATHUQZLXWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.584547
• LogD (pH = 7.4): -0.36174423
• Log P: 1.3495708
• Molar Refractivity: 92.8245 cm^3
• Polarizability: 36.60694 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: 2.23
• LOG S: -3.38
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4