3-(1-methylpiperidin-2-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase ID: 744139
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: c1(n(ccn1)CCC)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: CCCn1ccnc1CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C16H28N4O/c1-3-10-20-12-9-17-15(20)13-18-16(21)8-7-14-6-4-5-11-19(14)2/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,18,21)
• InChIKey: SKWALLPCMYZZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-[(1-propylimidazol-2-yl)methyl]propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6212811
• LogD (pH = 7.4): -0.82447636
• Log P: 1.3028693
• Molar Refractivity: 85.1219 cm^3
• Polarizability: 33.00452 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.32
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7