3-(piperidin-3-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase ID: 846554
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(n(ccn1)CCC)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C19H26N4O/c1-2-10-23-11-9-21-18(23)14-22-19(24)16-6-3-5-15(12-16)17-7-4-8-20-13-17/h3,5-6,9,11-12,17,20H,2,4,7-8,10,13-14H2,1H3,(H,22,24)
• InChIKey: QFWIYZKKCQDNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.918382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7395468
• LogD (pH = 7.4): -0.47767797
• Log P: 2.0127568
• Molar Refractivity: 96.4408 cm^3
• Polarizability: 36.77739 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.33
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6