N-benzyl-N-methyl-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 715311
• Molecular Formular: C23H28N4
• Molecular Mass: 360.49522
• Monoisotopic Mass: 360.23139692
• SMILES: n1(nccc1)c1cc(CN2CC(N(Cc3ccccc3)C)CCC2)ccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccc(c1)n1cccn1)Cc1ccccc1
• InChI: InChI=1S/C23H28N4/c1-25(17-20-8-3-2-4-9-20)23-12-6-14-26(19-23)18-21-10-5-11-22(16-21)27-15-7-13-24-27/h2-5,7-11,13,15-16,23H,6,12,14,17-19H2,1H3
• InChIKey: TZYJYMDVLCCCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• Synonyms: N-benzyl-N-methyl-1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4895968
• LogD (pH = 7.4): 2.0439734
• Log P: 4.209143
• Molar Refractivity: 112.8053 cm^3
• Polarizability: 44.146362 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.79
• LOG S: -3.16
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6