1-(2-{3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}ethyl)piperidine-3-carboxamide

• ChemBase ID: 619745
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: c1(c(nn(c1)CCN1CC(C(=O)N)CCC1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cn(nc1C)CCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H32N6O/c1-15-17(13-23-8-6-21(2)7-9-23)14-24(20-15)11-10-22-5-3-4-16(12-22)18(19)25/h14,16H,3-13H2,1-2H3,(H2,19,25)
• InChIKey: WFQRNMHEEDADHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{3-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl}ethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-{3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}ethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.844198
• LogD (pH = 7.4): -2.3847466
• Log P: -0.2382876
• Molar Refractivity: 112.2149 cm^3
• Polarizability: 38.926258 Å^3
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.24
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 6