({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 596605
• Molecular Formular: C26H38N4O2
• Molecular Mass: 438.60552
• Monoisotopic Mass: 438.29947648
• SMILES: N1(C(=O)C2CCCCC2)CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)C1CCCCC1
• InChI: InChI=1S/C26H38N4O2/c1-28(17-23-15-27-29(2)18-23)16-21-8-6-12-25(14-21)32-20-22-9-7-13-30(19-22)26(31)24-10-4-3-5-11-24/h6,8,12,14-15,18,22,24H,3-5,7,9-11,13,16-17,19-20H2,1-2H3
• InChIKey: DSWHHUUGTFDXOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: ({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: (3-{[1-(cyclohexylcarbonyl)-3-piperidinyl]methoxy}benzyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5863229
• LogD (pH = 7.4): 3.2948902
• Log P: 3.7786646
• Molar Refractivity: 140.2236 cm^3
• Polarizability: 49.905697 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -4.33
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8