2-chloro-N-(1-cyclopropylpiperidin-4-yl)acetamide hydrochloride

• ChemBase ID: 263931
• Molecular Formular: C10H18Cl2N2O
• Molecular Mass: 253.16872
• Monoisotopic Mass: 252.07961857
• SMILES: N1(C2CC2)CCC(NC(=O)CCl)CC1.Cl
• Canonical SMILES: ClCC(=O)NC1CCN(CC1)C1CC1.Cl
• InChI: InChI=1S/C10H17ClN2O.ClH/c11-7-10(14)12-8-3-5-13(6-4-8)9-1-2-9;/h8-9H,1-7H2,(H,12,14);1H
• InChIKey: RVSOIMDOKITGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyclopropylpiperidin-4-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-(1-cyclopropylpiperidin-4-yl)acetamide hydrochloride
• Synonyms: 2-chloro-N-(1-cyclopropylpiperidin-4-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13196208
• PubChem SID: 164319841
• PubChem CID: 45792452

CALCULATED PROPERTIES

• Acid pKa: 13.328609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.757774
• LogD (pH = 7.4): -1.035385
• Log P: 0.22310221
• Molar Refractivity: 56.7781 cm^3
• Polarizability: 22.273424 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.083

Product Information

• Purity: 95%