3-{1-[6-(2,6-dimethoxyphenoxy)hexyl]piperidin-2-yl}pyridine hydrochloride

• ChemBase ID: 218198
• Molecular Formular: C24H35ClN2O3
• Molecular Mass: 434.9993
• Monoisotopic Mass: 434.23362067
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCCCOc1c(OC)cccc1OC.Cl
• Canonical SMILES: COc1cccc(c1OCCCCCCN1CCCCC1c1cccnc1)OC.Cl
• InChI: InChI=1S/C24H34N2O3.ClH/c1-27-22-13-9-14-23(28-2)24(22)29-18-8-4-3-6-16-26-17-7-5-12-21(26)20-11-10-15-25-19-20;/h9-11,13-15,19,21H,3-8,12,16-18H2,1-2H3;1H
• InChIKey: VDNWQUZWAJGNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274108
• PubChem CID: 44667986

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0790601
• LogD (pH = 7.4): 2.5129027
• Log P: 4.4022703
• Molar Refractivity: 116.4466 cm^3
• Polarizability: 45.796795 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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