3-{1-[3-(3-phenoxyphenoxy)propyl]piperidin-2-yl}pyridine; oxalic acid

• ChemBase ID: 218474
• Molecular Formular: C27H30N2O6
• Molecular Mass: 478.5369
• Monoisotopic Mass: 478.21038669
• SMILES: N1(C(c2cnccc2)CCCC1)CCCOc1cc(Oc2ccccc2)ccc1.C(=O)(C(=O)O)O
• Canonical SMILES: c1ccc(cc1)Oc1cccc(c1)OCCCN1CCCCC1c1cccnc1.OC(=O)C(=O)O
• InChI: InChI=1S/C25H28N2O2.C2H2O4/c1-2-10-22(11-3-1)29-24-13-6-12-23(19-24)28-18-8-17-27-16-5-4-14-25(27)21-9-7-15-26-20-21;3-1(4)2(5)6/h1-3,6-7,9-13,15,19-20,25H,4-5,8,14,16-18H2;(H,3,4)(H,5,6)
• InChIKey: LAZQGLHMNORSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(3-phenoxyphenoxy)propyl]piperidin-2-yl}pyridine; oxalic acid
• IUPAC Traditional name: 3-{1-[3-(3-phenoxyphenoxy)propyl]piperidin-2-yl}pyridine; oxalic acid

Database IDs

• PubChem SID: 164274384
• PubChem CID: 44667581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8486991
• LogD (pH = 7.4): 3.577505
• Log P: 4.8114
• Molar Refractivity: 115.9144 cm^3
• Polarizability: 45.591587 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