4-ethenyl-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 681978
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1c(c[nH]c1)CN1CC(CNC(=O)c2ccc(C=C)cc2)CC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N4O/c1-2-14-3-5-16(6-4-14)18(23)20-9-15-7-8-22(11-15)12-17-10-19-13-21-17/h2-6,10,13,15H,1,7-9,11-12H2,(H,19,21)(H,20,23)
• InChIKey: VLLMNKGESZJLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenyl-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-ethenyl-N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-4-vinylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.429662
• LogD (pH = 7.4): 1.1099017
• Log P: 1.5561342
• Molar Refractivity: 92.3339 cm^3
• Polarizability: 34.92873 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: 0.83
• LOG S: -2.17
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6