N-[2-(1H-imidazol-4-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase ID: 651709
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c(c[nH]c1)CCNC(=O)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O/c22-17(19-8-7-16-11-18-13-20-16)15-5-3-14(4-6-15)12-21-9-1-2-10-21/h3-6,11,13H,1-2,7-10,12H2,(H,18,20)(H,19,22)
• InChIKey: CHQMHDAAMAJSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7115765
• LogD (pH = 7.4): -0.42321676
• Log P: 1.3192441
• Molar Refractivity: 87.8614 cm^3
• Polarizability: 33.250412 Å^3
• Polar Surface Area: 61.02 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: 0.47
• LOG S: -1.78
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6