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

• ChemBase ID: 851287
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1c([nH]cc1)CCCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C18H24N4O/c23-18(22-9-3-7-17-20-10-11-21-17)15-5-1-4-14(12-15)16-6-2-8-19-13-16/h1,4-5,10-12,16,19H,2-3,6-9,13H2,(H,20,21)(H,22,23)
• InChIKey: MWMPIJVQWSBPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972417
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5826519
• LogD (pH = 7.4): -1.0918875
• Log P: 1.4354243
• Molar Refractivity: 91.7259 cm^3
• Polarizability: 35.01786 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.13
• LOG S: -2.44
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6