3-{1-[4-(3-chlorophenoxy)butyl]piperidin-2-yl}pyridine hydrochloride

• ChemBase ID: 218466
• Molecular Formular: C20H26Cl2N2O
• Molecular Mass: 381.33924
• Monoisotopic Mass: 380.14221882
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1cc(Cl)ccc1.Cl
• Canonical SMILES: Clc1cccc(c1)OCCCCN1CCCCC1c1cccnc1.Cl
• InChI: InChI=1S/C20H25ClN2O.ClH/c21-18-8-5-9-19(15-18)24-14-4-3-13-23-12-2-1-10-20(23)17-7-6-11-22-16-17;/h5-9,11,15-16,20H,1-4,10,12-14H2;1H
• InChIKey: ORDRSPCFINAKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(3-chlorophenoxy)butyl]piperidin-2-yl}pyridine hydrochloride
• IUPAC Traditional name: 3-{1-[4-(3-chlorophenoxy)butyl]piperidin-2-yl}pyridine hydrochloride

Database IDs

• PubChem SID: 164274376
• PubChem CID: 44667912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1867462
• LogD (pH = 7.4): 2.7343287
• Log P: 4.43252
• Molar Refractivity: 99.123 cm^3
• Polarizability: 38.93756 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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