methyl 4-({1-[3-(morpholin-4-yl)propyl]-6-oxopiperidin-3-yl}formamido)butanoate

• ChemBase ID: 862502
• Molecular Formular: C18H31N3O5
• Molecular Mass: 369.45584
• Monoisotopic Mass: 369.22637111
• SMILES: N1(C(=O)CCC(C(=O)NCCCC(=O)OC)C1)CCCN1CCOCC1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C18H31N3O5/c1-25-17(23)4-2-7-19-18(24)15-5-6-16(22)21(14-15)9-3-8-20-10-12-26-13-11-20/h15H,2-14H2,1H3,(H,19,24)
• InChIKey: PWHLPUNEYWTGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({1-[3-(morpholin-4-yl)propyl]-6-oxopiperidin-3-yl}formamido)butanoate
• IUPAC Traditional name: methyl 4-({1-[3-(morpholin-4-yl)propyl]-6-oxopiperidin-3-yl}formamido)butanoate
• Synonyms: methyl 4-[({1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinyl}carbonyl)amino]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5204556
• LogD (pH = 7.4): -1.2257634
• Log P: -1.1063241
• Molar Refractivity: 96.8275 cm^3
• Polarizability: 37.89896 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -0.71
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 9