3-[(cycloheptylamino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 317191
• Molecular Formular: C18H34N2O2
• Molecular Mass: 310.47476
• Monoisotopic Mass: 310.26202834
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCCC1)CC(C)(C)C
• InChI: InChI=1S/C18H34N2O2/c1-17(2,3)14-20-12-8-11-18(22,16(20)21)13-19-15-9-6-4-5-7-10-15/h15,19,22H,4-14H2,1-3H3
• InChIKey: YFVDVZUJCQVZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.4679985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41065553
• LogD (pH = 7.4): 0.44849613
• Log P: 2.7952673
• Molar Refractivity: 89.6944 cm^3
• Polarizability: 35.77776 Å^3
• Polar Surface Area: 52.57 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 4.03
• LOG S: -2.77
• Polar Surface Area: 52.57 Å^2