2-chloro-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 260641
• Molecular Formular: C14H23ClN2O2
• Molecular Mass: 286.79762
• Monoisotopic Mass: 286.14480567
• SMILES: N1(C(=O)C2CCN(C(=O)CCl)CC2)CC(CCC1)C
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C14H23ClN2O2/c1-11-3-2-6-17(10-11)14(19)12-4-7-16(8-5-12)13(18)9-15/h11-12H,2-10H2,1H3
• InChIKey: DTQJNZRNZAYRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
• Synonyms: 2-chloro-1-{4-[(3-methylpiperidin-1-yl)carbonyl]piperidin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD18838638
• PubChem SID: 164316551
• PubChem CID: 54592483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88325965
• LogD (pH = 7.4): 0.8832666
• Log P: 0.88326675
• Molar Refractivity: 75.6236 cm^3
• Polarizability: 29.34134 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.229

Product Information

• Purity: 95%