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

• ChemBase ID: 218106
• Molecular Formular: C24H30N2O6
• Molecular Mass: 442.5048
• Monoisotopic Mass: 442.21038669
• SMILES: N1(C(c2cnccc2)CCCC1)CCOc1c(cc(cc1)CC=C)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.C=CCc1ccc(c(c1)OC)OCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H28N2O2.C2H2O4/c1-3-7-18-10-11-21(22(16-18)25-2)26-15-14-24-13-5-4-9-20(24)19-8-6-12-23-17-19;3-1(4)2(5)6/h3,6,8,10-12,16-17,20H,1,4-5,7,9,13-15H2,2H3;(H,3,4)(H,5,6)
• InChIKey: XKEHPNVQPVNUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274016
• PubChem CID: 44667573

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5823715
• LogD (pH = 7.4): 3.3564985
• Log P: 4.1920524
• Molar Refractivity: 105.5587 cm^3
• Polarizability: 41.207054 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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