N-[1-(propan-2-yl)piperidin-4-yl]formamide

• ChemBase ID: 241219
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(CCC(CC1)NC=O)C(C)C
• Canonical SMILES: O=CNC1CCN(CC1)C(C)C
• InChI: InChI=1S/C9H18N2O/c1-8(2)11-5-3-9(4-6-11)10-7-12/h7-9H,3-6H2,1-2H3,(H,10,12)
• InChIKey: LIBJFOQNOHFBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(propan-2-yl)piperidin-4-yl]formamide
• IUPAC Traditional name: N-(1-isopropylpiperidin-4-yl)formamide
• Synonyms: N-[1-(propan-2-yl)piperidin-4-yl]formamide

Database IDs

• MDL Number: MFCD21120743
• PubChem SID: 164297129
• PubChem CID: 64991227

CALCULATED PROPERTIES

• Acid pKa: 16.503159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.373481
• LogD (pH = 7.4): -1.9321915
• Log P: -0.055121865
• Molar Refractivity: 49.4906 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.078

Product Information

• Purity: 95%