3-(1-{2-[2-(phenylsulfanyl)ethoxy]ethyl}piperidin-2-yl)pyridine; oxalic acid

• ChemBase ID: 218332
• Molecular Formular: C22H28N2O5S
• Molecular Mass: 432.53312
• Monoisotopic Mass: 432.17189301
• SMILES: N1(C(c2cnccc2)CCCC1)CCOCCSc1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: O(CCN1CCCCC1c1cccnc1)CCSc1ccccc1.OC(=O)C(=O)O
• InChI: InChI=1S/C20H26N2OS.C2H2O4/c1-2-8-19(9-3-1)24-16-15-23-14-13-22-12-5-4-10-20(22)18-7-6-11-21-17-18;3-1(4)2(5)6/h1-3,6-9,11,17,20H,4-5,10,12-16H2;(H,3,4)(H,5,6)
• InChIKey: DGBPDDNYVVXKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-[2-(phenylsulfanyl)ethoxy]ethyl}piperidin-2-yl)pyridine; oxalic acid
• IUPAC Traditional name: 3-(1-{2-[2-(phenylsulfanyl)ethoxy]ethyl}piperidin-2-yl)pyridine; oxalic acid

Database IDs

• PubChem SID: 164274242
• PubChem CID: 44668159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1995581
• LogD (pH = 7.4): 2.9699025
• Log P: 3.7303805
• Molar Refractivity: 102.3506 cm^3
• Polarizability: 40.156273 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds