3-[(cycloheptylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 864702
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C1(=O)C(CNC2CCCCCC2)(O)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCCC1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c24-20-21(25,17-22-19-11-6-1-2-7-12-19)14-8-15-23(20)16-13-18-9-4-3-5-10-18/h3-5,9-10,19,22,25H,1-2,6-8,11-17H2
• InChIKey: YYUSQODCOUITKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cycloheptylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 3-[(cycloheptylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 3-[(cycloheptylamino)methyl]-3-hydroxy-1-(2-phenylethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.468053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.01982523
• LogD (pH = 7.4): 0.8393264
• Log P: 3.1860976
• Molar Refractivity: 100.9197 cm^3
• Polarizability: 39.853306 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.1
• LOG S: -3.97
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6