4-[4-(piperidine-1-carbonyl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 55796
• Molecular Formular: C18H27ClN2O2
• Molecular Mass: 338.87218
• Monoisotopic Mass: 338.17610579
• SMILES: C1NCCC(C1)COc1ccc(cc1)C(=O)N1CCCCC1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)OCC1CCNCC1)N1CCCCC1.Cl
• InChI: InChI=1S/C18H26N2O2.ClH/c21-18(20-12-2-1-3-13-20)16-4-6-17(7-5-16)22-14-15-8-10-19-11-9-15;/h4-7,15,19H,1-3,8-14H2;1H
• InChIKey: XSKPYVXKTVIWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(piperidine-1-carbonyl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[4-(piperidine-1-carbonyl)phenoxymethyl]piperidine hydrochloride
• Synonyms: 1-[4-(Piperidin-4-ylmethoxy)benzoyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD19103435
• PubChem SID: 162060559
• PubChem CID: 56773765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1631303
• LogD (pH = 7.4): -0.70235807
• Log P: 2.0682921
• Molar Refractivity: 88.5094 cm^3
• Polarizability: 34.15998 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false