1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 852100
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCCc1nccnc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1cnccn1)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-18-19(25,15-21-9-7-17-13-20-10-11-22-17)8-4-12-23(18)14-16-5-2-1-3-6-16/h10-11,13,16,21,25H,1-9,12,14-15H2
• InChIKey: DISGFFSNAFFPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-hydroxy-3-{[(2-pyrazin-2-ylethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2737684
• LogD (pH = 7.4): -0.6744595
• Log P: 0.65102017
• Molar Refractivity: 96.1579 cm^3
• Polarizability: 37.982803 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -2.32
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7