2-chloro-N-[4-(3-methylpiperidin-1-yl)phenyl]acetamide

• ChemBase ID: 17329
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(c2ccc(cc2)NC(=O)CCl)CC(CCC1)C
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)N1CCCC(C1)C
• InChI: InChI=1S/C14H19ClN2O/c1-11-3-2-8-17(10-11)13-6-4-12(5-7-13)16-14(18)9-15/h4-7,11H,2-3,8-10H2,1H3,(H,16,18)
• InChIKey: XLYILAICUBXNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(3-methylpiperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(3-methylpiperidin-1-yl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[4-(3-methyl-piperidin-1-yl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD06589845
• PubChem SID: 160980636
• PubChem CID: 3160570

CALCULATED PROPERTIES

• Acid pKa: 14.825621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.850186
• LogD (pH = 7.4): 3.0680583
• Log P: 3.0716827
• Molar Refractivity: 76.7164 cm^3
• Polarizability: 28.488314 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false