3-(4-methylphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 388583
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1[nH]nc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H31N5O/c1-16-5-7-17(8-6-16)20-14-21(25-24-20)22(28)23-18-4-3-11-27(15-18)19-9-12-26(2)13-10-19/h5-8,14,18-19H,3-4,9-13,15H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: MDHKSGAGANASLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methylphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.721259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3272984
• LogD (pH = 7.4): 0.32637087
• Log P: 1.6983697
• Molar Refractivity: 114.0848 cm^3
• Polarizability: 44.561512 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.71
• LOG S: -4.06
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4