3-{1-[4-(4-methoxyphenoxy)butyl]piperidin-2-yl}pyridine; oxalic acid

• ChemBase ID: 218327
• Molecular Formular: C23H30N2O6
• Molecular Mass: 430.4941
• Monoisotopic Mass: 430.21038669
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1ccc(cc1)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc(cc1)OCCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H28N2O2.C2H2O4/c1-24-19-9-11-20(12-10-19)25-16-5-4-15-23-14-3-2-8-21(23)18-7-6-13-22-17-18;3-1(4)2(5)6/h6-7,9-13,17,21H,2-5,8,14-16H2,1H3;(H,3,4)(H,5,6)
• InChIKey: QHODMKJKUQFLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274237
• PubChem CID: 44668020

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4152608
• LogD (pH = 7.4): 1.9511573
• Log P: 3.670804
• Molar Refractivity: 100.7814 cm^3
• Polarizability: 39.600124 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