1-(cyclohexylmethyl)-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase ID: 331453
• Molecular Formular: C18H34N2O2
• Molecular Mass: 310.47476
• Monoisotopic Mass: 310.26202834
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCC(C)(C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCC(C)(C)C)CC1CCCCC1
• InChI: InChI=1S/C18H34N2O2/c1-17(2,3)13-19-14-18(22)10-7-11-20(16(18)21)12-15-8-5-4-6-9-15/h15,19,22H,4-14H2,1-3H3
• InChIKey: KPQOWCWKRGFZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxypiperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.53417104
• Log P: 2.6657114
• Molar Refractivity: 89.8242 cm^3
• Polarizability: 35.77776 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.461361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5153066

供应商提供(Chembridge)

• Log P: 3.92
• LOG S: -3.67
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2