N-[3-(2-methylpiperidin-1-yl)propyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280942
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1(C(=O)NCCCN2C(C)CCCC2)cncc1
• Canonical SMILES: CC1CCCCN1CCCNC(=O)n1cncc1
• InChI: InChI=1S/C13H22N4O/c1-12-5-2-3-8-16(12)9-4-6-15-13(18)17-10-7-14-11-17/h7,10-12H,2-6,8-9H2,1H3,(H,15,18)
• InChIKey: YPRAATKQOGIEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methylpiperidin-1-yl)propyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-1-carboxamide
• Synonyms: N-[3-(2-methylpiperidin-1-yl)propyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099680
• PubChem SID: 180666473
• PubChem CID: 43145404

CALCULATED PROPERTIES

• Acid pKa: 15.322742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.943066
• LogD (pH = 7.4): -1.5713724
• Log P: 0.41026086
• Molar Refractivity: 71.3018 cm^3
• Polarizability: 27.540949 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%