1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 498631
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C16H28N4O2/c1-12-8-13(19-18-12)9-17-10-16(22)6-5-7-20(14(16)21)11-15(2,3)4/h8,17,22H,5-7,9-11H2,1-4H3,(H,18,19)
• InChIKey: WBAOZAOTQWWJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methyl-2H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5739324
• LogD (pH = 7.4): 0.12561637
• Log P: 0.63145643
• Molar Refractivity: 86.8482 cm^3
• Polarizability: 33.626827 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.56
• LOG S: -2.56
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6