N-[2-(1H-imidazol-4-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 444950
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c(c[nH]c1)CCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O/c22-17(20-9-7-16-11-19-12-21-16)14-5-3-13(4-6-14)15-2-1-8-18-10-15/h3-6,11-12,15,18H,1-2,7-10H2,(H,19,21)(H,20,22)
• InChIKey: OSXNOLGTCPJOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098248
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8524127
• LogD (pH = 7.4): -1.4040397
• Log P: 1.1550685
• Molar Refractivity: 87.1217 cm^3
• Polarizability: 33.175076 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.83
• LOG S: -2.08
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5