1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine

• ChemBase ID: 500623
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: n1(ncc(c1)CN1CC(N)CCC1)c1c(C)cccc1
• Canonical SMILES: NC1CCCN(C1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C16H22N4/c1-13-5-2-3-7-16(13)20-11-14(9-18-20)10-19-8-4-6-15(17)12-19/h2-3,5,7,9,11,15H,4,6,8,10,12,17H2,1H3
• InChIKey: ULGQFCXGMHAWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-3-amine
• Synonyms: 1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4869088
• LogD (pH = 7.4): -0.01665148
• Log P: 2.1824632
• Molar Refractivity: 83.1646 cm^3
• Polarizability: 32.58331 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -1.72
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3