N,1,3-trimethyl-N-(1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 526609
• Molecular Formular: C28H36N4O
• Molecular Mass: 444.61164
• Monoisotopic Mass: 444.28891179
• SMILES: c1(C(=O)N(C(C2CCN(Cc3ccc(cc3)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O/c1-21-10-12-24(13-11-21)20-32-16-14-25(15-17-32)26(19-23-8-6-5-7-9-23)30(3)28(33)27-18-22(2)29-31(27)4/h5-13,18,25-26H,14-17,19-20H2,1-4H3
• InChIKey: NGSSZVGRHJFFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-(1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,2,5-trimethyl-N-(1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyrazole-3-carboxamide
• Synonyms: N,1,3-trimethyl-N-{1-[1-(4-methylbenzyl)-4-piperidinyl]-2-phenylethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3993065
• LogD (pH = 7.4): 3.0353913
• Log P: 4.548672
• Molar Refractivity: 147.2629 cm^3
• Polarizability: 51.845055 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.34
• LOG S: -5.56
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7