3-(1-{3-[(4-chloronaphthalen-1-yl)oxy]propyl}piperidin-2-yl)pyridine; oxalic acid

• ChemBase ID: 218361
• Molecular Formular: C25H27ClN2O5
• Molecular Mass: 470.94528
• Monoisotopic Mass: 470.16084965
• SMILES: N1(C(c2cnccc2)CCCC1)CCCOc1c2c(c(cc1)Cl)cccc2.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.Clc1ccc(c2c1cccc2)OCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H25ClN2O.C2H2O4/c24-21-11-12-23(20-9-2-1-8-19(20)21)27-16-6-15-26-14-4-3-10-22(26)18-7-5-13-25-17-18;3-1(4)2(5)6/h1-2,5,7-9,11-13,17,22H,3-4,6,10,14-16H2;(H,3,4)(H,5,6)
• InChIKey: IIBZZMZXDFQBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{3-[(4-chloronaphthalen-1-yl)oxy]propyl}piperidin-2-yl)pyridine; oxalic acid
• IUPAC Traditional name: 3-(1-{3-[(4-chloronaphthalen-1-yl)oxy]propyl}piperidin-2-yl)pyridine; oxalic acid

Database IDs

• PubChem SID: 164274271
• PubChem CID: 44668003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8563479
• LogD (pH = 7.4): 3.5519788
• Log P: 4.904634
• Molar Refractivity: 110.9286 cm^3
• Polarizability: 44.643593 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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