3-[(cyclopentylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase ID: 458674
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1CCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-24-17-9-4-6-15(12-17)13-21-11-5-10-19(23,18(21)22)14-20-16-7-2-3-8-16/h4,6,9,12,16,20,23H,2-3,5,7-8,10-11,13-14H2,1H3
• InChIKey: DXAZIXPQFDVLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• Synonyms: 3-[(cyclopentylamino)methyl]-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3362654
• LogD (pH = 7.4): -0.3237919
• Log P: 1.8506278
• Molar Refractivity: 93.4259 cm^3
• Polarizability: 36.837845 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -2.78
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5