N,2,2,6,6-pentamethyl-N-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

• ChemBase ID: 421275
• Molecular Formular: C24H32N4
• Molecular Mass: 376.53768
• Monoisotopic Mass: 376.26269704
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C24H32N4/c1-23(2)13-19(14-24(3,4)27-23)28(5)16-18-15-25-26-22(18)21-12-8-10-17-9-6-7-11-20(17)21/h6-12,15,19,27H,13-14,16H2,1-5H3,(H,25,26)
• InChIKey: MWQFYPBGKBPPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,2,6,6-pentamethyl-N-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• IUPAC Traditional name: N,2,2,6,6-pentamethyl-N-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• Synonyms: N,2,2,6,6-pentamethyl-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4510477
• LogD (pH = 7.4): 0.606704
• Log P: 4.2794404
• Molar Refractivity: 117.7729 cm^3
• Polarizability: 48.377495 Å^3
• Polar Surface Area: 43.95 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: 4.74
• LOG S: -3.42
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4