1-(2-cyclohexylethyl)-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 410446
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: c1(c(n(nc1)C)C)CN(CC1(C(=O)N(CCC2CCCCC2)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H36N4O2/c1-17-19(14-22-24(17)3)15-23(2)16-21(27)11-7-12-25(20(21)26)13-10-18-8-5-4-6-9-18/h14,18,27H,4-13,15-16H2,1-3H3
• InChIKey: VYKSZZLIDTWGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclohexylethyl)-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-(2-cyclohexylethyl)-3-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• Synonyms: 1-(2-cyclohexylethyl)-3-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4876368
• LogD (pH = 7.4): 1.2864637
• Log P: 2.1449647
• Molar Refractivity: 120.3203 cm^3
• Polarizability: 42.019566 Å^3
• Polar Surface Area: 61.6 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: 2.62
• LOG S: -4.18
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 7