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

• ChemBase ID: 55804
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: C1NCCC(C1)COc1ccc(cc1)C(=O)N1CCCC1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)OCC1CCNCC1)N1CCCC1.Cl
• InChI: InChI=1S/C17H24N2O2.ClH/c20-17(19-11-1-2-12-19)15-3-5-16(6-4-15)21-13-14-7-9-18-10-8-14;/h3-6,14,18H,1-2,7-13H2;1H
• InChIKey: MYYKGWQGFJAPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrrolidine-1-carbonyl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[4-(pyrrolidine-1-carbonyl)phenoxymethyl]piperidine hydrochloride
• Synonyms: 4-{[4-(Pyrrolidin-1-ylcarbonyl)phenoxy]-methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD19103444
• PubChem SID: 162060567
• PubChem CID: 56773774

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6076982
• LogD (pH = 7.4): -1.1469268
• Log P: 1.6237234
• Molar Refractivity: 83.9084 cm^3
• Polarizability: 32.31783 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false