3-(1-{4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]butyl}piperidin-2-yl)pyridine; oxalic acid

• ChemBase ID: 218260
• Molecular Formular: C26H34N2O6
• Molecular Mass: 470.55796
• Monoisotopic Mass: 470.24168682
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1c(cc(cc1)CC=C)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.C=CCc1ccc(c(c1)OC)OCCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C24H32N2O2.C2H2O4/c1-3-9-20-12-13-23(24(18-20)27-2)28-17-7-6-16-26-15-5-4-11-22(26)21-10-8-14-25-19-21;3-1(4)2(5)6/h3,8,10,12-14,18-19,22H,1,4-7,9,11,15-17H2,2H3;(H,3,4)(H,5,6)
• InChIKey: MRLGGMJOOPPXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]butyl}piperidin-2-yl)pyridine; oxalic acid
• IUPAC Traditional name: 3-(1-{4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]butyl}piperidin-2-yl)pyridine; oxalic acid

Database IDs

• PubChem SID: 164274170
• PubChem CID: 44667506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5308857
• LogD (pH = 7.4): 3.0867915
• Log P: 4.769375
• Molar Refractivity: 115.0687 cm^3
• Polarizability: 44.897964 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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