N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide

• ChemBase ID: 315669
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2ccc(cc2)O)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(C1)CNC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C18H24N4O2/c1-2-22-10-8-19-17(22)13-21-9-7-14(12-21)11-20-18(24)15-3-5-16(23)6-4-15/h3-6,8,10,14,23H,2,7,9,11-13H2,1H3,(H,20,24)
• InChIKey: LHRYIMNKGAQAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide
• IUPAC Traditional name: N-({1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide
• Synonyms: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-4-hydroxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5103855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67166567
• LogD (pH = 7.4): 0.77239335
• Log P: 0.8754229
• Molar Refractivity: 94.123 cm^3
• Polarizability: 35.622097 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.08
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6