methyl 3-{1-[2-(2-oxoazonan-1-yl)acetyl]piperidin-4-yl}propanoate

• ChemBase ID: 690402
• Molecular Formular: C19H32N2O4
• Molecular Mass: 352.46838
• Monoisotopic Mass: 352.23620751
• SMILES: N1(C(=O)CCCCCCC1)CC(=O)N1CCC(CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC1CCN(CC1)C(=O)CN1CCCCCCCC1=O
• InChI: InChI=1S/C19H32N2O4/c1-25-19(24)9-8-16-10-13-20(14-11-16)18(23)15-21-12-6-4-2-3-5-7-17(21)22/h16H,2-15H2,1H3
• InChIKey: OJOWXWDBGXUDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{1-[2-(2-oxoazonan-1-yl)acetyl]piperidin-4-yl}propanoate
• IUPAC Traditional name: methyl 3-{1-[2-(2-oxoazonan-1-yl)acetyl]piperidin-4-yl}propanoate
• Synonyms: methyl 3-{1-[(2-oxo-1-azonanyl)acetyl]-4-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.479147
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3929089
• LogD (pH = 7.4): 1.392909
• Log P: 1.392909
• Molar Refractivity: 95.5859 cm^3
• Polarizability: 37.47807 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.05
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6