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

• ChemBase ID: 436340
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H23FN4O/c1-13-20-10-17(22-13)12-23-7-6-15(11-23)9-21-18(24)8-14-2-4-16(19)5-3-14/h2-5,10,15H,6-9,11-12H2,1H3,(H,20,22)(H,21,24)
• InChIKey: MGAWNKSYBJITAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4306345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0455413
• LogD (pH = 7.4): 0.5390254
• Log P: 1.0653641
• Molar Refractivity: 91.3561 cm^3
• Polarizability: 34.89851 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: -0.13
• LOG S: -2.81
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6