2-chloro-1-[4-(2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 254020
• Molecular Formular: C15H20ClNO
• Molecular Mass: 265.7784
• Monoisotopic Mass: 265.12334195
• SMILES: N1(C(=O)CCl)CCC(CC1)CCc1ccccc1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C15H20ClNO/c16-12-15(18)17-10-8-14(9-11-17)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2
• InChIKey: MMLNFHRCPYAEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
• Synonyms: 2-chloro-1-[4-(2-phenylethyl)piperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD17167088
• PubChem SID: 164309930
• PubChem CID: 50988888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1147342
• LogD (pH = 7.4): 3.1147342
• Log P: 3.1147342
• Molar Refractivity: 75.0001 cm^3
• Polarizability: 29.12154 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.06

Product Information

• Purity: 95%