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

• ChemBase ID: 217627
• Molecular Formular: C26H34N2O7
• Molecular Mass: 486.55736
• Monoisotopic Mass: 486.23660144
• SMILES: N1(C(c2cnccc2)CCCC1)CCOCCOc1c(cc(cc1)OC)CC=C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.C=CCc1cc(OC)ccc1OCCOCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C24H32N2O3.C2H2O4/c1-3-7-20-18-22(27-2)10-11-24(20)29-17-16-28-15-14-26-13-5-4-9-23(26)21-8-6-12-25-19-21;3-1(4)2(5)6/h3,6,8,10-12,18-19,23H,1,4-5,7,9,13-17H2,2H3;(H,3,4)(H,5,6)
• InChIKey: HSYSUADBAVKYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273537
• PubChem CID: 44668152

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3944705
• LogD (pH = 7.4): 3.1639943
• Log P: 4.1450768
• Molar Refractivity: 116.6022 cm^3
• Polarizability: 45.567116 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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