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

• ChemBase ID: 435029
• Molecular Formular: C14H26N2O3
• Molecular Mass: 270.36784
• Monoisotopic Mass: 270.1943427
• SMILES: C1(=O)C(CNC2CCCC2)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CCCC1
• InChI: InChI=1S/C14H26N2O3/c1-19-10-9-16-8-4-7-14(18,13(16)17)11-15-12-5-2-3-6-12/h12,15,18H,2-11H2,1H3
• InChIKey: MLICMYNMNVXODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.461457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.950044
• LogD (pH = 7.4): -1.9375768
• Log P: 0.23685038
• Molar Refractivity: 73.3936 cm^3
• Polarizability: 29.121098 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: 1.25
• LOG S: -1.28
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5