3-{1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-2-yl}pyridine dihydrochloride

• ChemBase ID: 218280
• Molecular Formular: C22H32Cl2N2O3
• Molecular Mass: 443.40708
• Monoisotopic Mass: 442.17899825
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1c(OC)cccc1OC.Cl.Cl
• Canonical SMILES: COc1cccc(c1OCCCCN1CCCCC1c1cccnc1)OC.Cl.Cl
• InChI: InChI=1S/C22H30N2O3.2ClH/c1-25-20-11-7-12-21(26-2)22(20)27-16-6-5-15-24-14-4-3-10-19(24)18-9-8-13-23-17-18;;/h7-9,11-13,17,19H,3-6,10,14-16H2,1-2H3;2*1H
• InChIKey: CJKTXZUHNDAOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-2-yl}pyridine dihydrochloride
• IUPAC Traditional name: 3-{1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-2-yl}pyridine dihydrochloride

Database IDs

• PubChem SID: 164274190
• PubChem CID: 44667766

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2854912
• LogD (pH = 7.4): 1.853215
• Log P: 3.5131328
• Molar Refractivity: 107.2446 cm^3
• Polarizability: 42.109653 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds