N-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase ID: 570828
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-2-19-23-10-13-25(19)12-9-20(27)26-11-3-4-16(15-26)14-24-21(28)17-5-7-18(22)8-6-17/h5-8,10,13,16H,2-4,9,11-12,14-15H2,1H3,(H,24,28)
• InChIKey: ZDOBEYRWMBSKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.99

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.7629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7925609
• LogD (pH = 7.4): 1.5895762
• Log P: 1.7865162
• Molar Refractivity: 105.8084 cm^3
• Polarizability: 39.9177 Å^3
• Polar Surface Area: 67.23 Å^2