3-(1-{3-[4-methoxy-2-(prop-2-en-1-yl)phenoxy]propyl}piperidin-2-yl)pyridine dihydrochloride

• ChemBase ID: 217671
• Molecular Formular: C23H32Cl2N2O2
• Molecular Mass: 439.41838
• Monoisotopic Mass: 438.18408363
• SMILES: N1(C(c2cnccc2)CCCC1)CCCOc1c(cc(cc1)OC)CC=C.Cl.Cl
• Canonical SMILES: C=CCc1cc(OC)ccc1OCCCN1CCCCC1c1cccnc1.Cl.Cl
• InChI: InChI=1S/C23H30N2O2.2ClH/c1-3-8-19-17-21(26-2)11-12-23(19)27-16-7-15-25-14-5-4-10-22(25)20-9-6-13-24-18-20;;/h3,6,9,11-13,17-18,22H,1,4-5,7-8,10,14-16H2,2H3;2*1H
• InChIKey: ZOCJTZKSNAJWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{3-[4-methoxy-2-(prop-2-en-1-yl)phenoxy]propyl}piperidin-2-yl)pyridine dihydrochloride
• IUPAC Traditional name: 3-(1-{3-[4-methoxy-2-(prop-2-en-1-yl)phenoxy]propyl}piperidin-2-yl)pyridine dihydrochloride

Database IDs

• PubChem SID: 164273581
• PubChem CID: 44668193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2746828
• LogD (pH = 7.4): 2.9986734
• Log P: 4.2520123
• Molar Refractivity: 110.4241 cm^3
• Polarizability: 43.050125 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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