N-benzyl-N-methyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine

• ChemBase ID: 853490
• Molecular Formular: C21H32N4
• Molecular Mass: 340.50558
• Monoisotopic Mass: 340.26269704
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C21H32N4/c1-17(2)12-19-13-20(23-22-19)15-25-11-7-10-21(16-25)24(3)14-18-8-5-4-6-9-18/h4-6,8-9,13,17,21H,7,10-12,14-16H2,1-3H3,(H,22,23)
• InChIKey: YMGZDMZDXAWUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• Synonyms: N-benzyl-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.583575
• LogD (pH = 7.4): 1.9642221
• Log P: 3.9626522
• Molar Refractivity: 106.4321 cm^3
• Polarizability: 41.113102 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.56
• LOG S: -2.88
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6