3-[4-(piperidin-1-yl)but-2-yn-1-yl]-5-(propoxymethyl)oxolan-2-one; oxalic acid

• ChemBase ID: 184253
• Molecular Formular: C19H29NO7
• Molecular Mass: 383.43606
• Monoisotopic Mass: 383.19440227
• SMILES: C1(=O)OC(CC1CC#CCN1CCCCC1)COCCC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCOCC1OC(=O)C(C1)CC#CCN1CCCCC1
• InChI: InChI=1S/C17H27NO3.C2H2O4/c1-2-12-20-14-16-13-15(17(19)21-16)8-4-7-11-18-9-5-3-6-10-18;3-1(4)2(5)6/h15-16H,2-3,5-6,8-14H2,1H3;(H,3,4)(H,5,6)
• InChIKey: HYBAFVUUSBZSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(piperidin-1-yl)but-2-yn-1-yl]-5-(propoxymethyl)oxolan-2-one; oxalic acid
• IUPAC Traditional name: 3-[4-(piperidin-1-yl)but-2-yn-1-yl]-5-(propoxymethyl)oxolan-2-one; oxalic acid

Database IDs

• PubChem SID: 164240163
• PubChem CID: 52993359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.044614013
• LogD (pH = 7.4): 1.71559
• Log P: 2.7814136
• Molar Refractivity: 83.6768 cm^3
• Polarizability: 32.470238 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds