N1,N1-dimethyl-N4-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-1,4-dicarboxamide

• ChemBase ID: 527403
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: n1(c(c(cn1)C(NC(=O)C1CCN(C(=O)N(C)C)CC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H31N5O2/c1-15-8-6-7-9-20(15)27-17(3)19(14-23-27)16(2)24-21(28)18-10-12-26(13-11-18)22(29)25(4)5/h6-9,14,16,18H,10-13H2,1-5H3,(H,24,28)
• InChIKey: LMTAQGJBCSNWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N4-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N4-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}piperidine-1,4-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~4~-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.530249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.96047
• LogD (pH = 7.4): 1.9605627
• Log P: 1.9605639
• Molar Refractivity: 115.4142 cm^3
• Polarizability: 44.008224 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -5.32