3-amino-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 308540
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)CCN)CCC(CC1)C
• Canonical SMILES: NCCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C9H18N2O/c1-8-3-6-11(7-4-8)9(12)2-5-10/h8H,2-7,10H2,1H3
• InChIKey: SUMVCYJPLVVMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-amino-1-(4-methylpiperidin-1-yl)propan-1-one
• Synonyms: 3-(4-methyl-1-piperidinyl)-3-oxo-1-propanamine

Database IDs

• CAS Number: 1046757-33-8
• MDL Number: MFCD09726124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0667198
• LogD (pH = 7.4): -1.8439823
• Log P: -0.13266808
• Molar Refractivity: 49.009 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2