N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 332342
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: n1(nccc1)c1c(CN(C2CNCCC2)C)cccc1
• Canonical SMILES: CN(C1CCCNC1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C16H22N4/c1-19(15-7-4-9-17-12-15)13-14-6-2-3-8-16(14)20-11-5-10-18-20/h2-3,5-6,8,10-11,15,17H,4,7,9,12-13H2,1H3
• InChIKey: XJUPVTVSVZHESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• Synonyms: N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.440364
• LogD (pH = 7.4): -0.46154928
• Log P: 2.101622
• Molar Refractivity: 82.898 cm^3
• Polarizability: 32.66497 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -1.88
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4