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

• ChemBase ID: 766499
• Molecular Formular: C21H32N4
• Molecular Mass: 340.50558
• Monoisotopic Mass: 340.26269704
• SMILES: n1n(cc(c1)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1cnn(c1)C)C
• InChI: InChI=1S/C21H32N4/c1-17(2)11-18-6-8-19(9-7-18)15-25-10-4-5-21(16-25)22-12-20-13-23-24(3)14-20/h6-9,13-14,17,21-22H,4-5,10-12,15-16H2,1-3H3
• InChIKey: VRUGYCOJJYOQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-{[4-(2-methylpropyl)phenyl]methyl}-N-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
• Synonyms: 1-(4-isobutylbenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.048594516
• LogD (pH = 7.4): 2.156555
• Log P: 3.8577147
• Molar Refractivity: 116.8441 cm^3
• Polarizability: 41.029785 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -3.57
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6