methyl 5-{4-[2-(cyclopropylcarbamoyl)ethyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase ID: 331199
• Molecular Formular: C17H28N2O4
• Molecular Mass: 324.41522
• Monoisotopic Mass: 324.20490739
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C17H28N2O4/c1-23-17(22)4-2-3-16(21)19-11-9-13(10-12-19)5-8-15(20)18-14-6-7-14/h13-14H,2-12H2,1H3,(H,18,20)
• InChIKey: SVYKVRGIBSMZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{4-[2-(cyclopropylcarbamoyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{4-[2-(cyclopropylcarbamoyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-{4-[3-(cyclopropylamino)-3-oxopropyl]-1-piperidinyl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.72865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42096773
• LogD (pH = 7.4): 0.42096806
• Log P: 0.42096806
• Molar Refractivity: 86.0108 cm^3
• Polarizability: 33.810112 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -3.27
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8