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

• ChemBase ID: 181633
• Molecular Formular: C20H31NO7
• Molecular Mass: 397.46264
• Monoisotopic Mass: 397.21005234
• SMILES: C1(=O)OC(CC1CC#CCN1CCCCC1)COCCCC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCCOCC1CC(C(=O)O1)CC#CCN1CCCCC1
• InChI: InChI=1S/C18H29NO3.C2H2O4/c1-2-3-13-21-15-17-14-16(18(20)22-17)9-5-8-12-19-10-6-4-7-11-19;3-1(4)2(5)6/h16-17H,2-4,6-7,9-15H2,1H3;(H,3,4)(H,5,6)
• InChIKey: AVCWXNIKKRNBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237543
• PubChem CID: 16192714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39995465
• LogD (pH = 7.4): 2.1601586
• Log P: 3.2259824
• Molar Refractivity: 88.2778 cm^3
• Polarizability: 34.310417 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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